RMG Output

Species (490)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(24) H(24) [H] 1.01
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(25) O2(25) [O][O] 32.00
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(26) O(26) [O] 16.00
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(27) OH(27) [OH] 17.01
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(28) Ar(28) [Ar] 39.35
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(29) He(29) [He] 4.00
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(30) HO2(30) [O]O 33.01
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(31) H2O2(31) OO 34.01
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
 CX(32) CX(32) C~[Pt] 12.01
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.64 2.39 5.11 7.53 9.73 10.61
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHX(33) CHX(33) C#[Pt] 13.02
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(34) HCO(34) [CH]=O 29.02
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(35) CH2O2(35) [O]C[O] 46.03
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(36) CHO2(36) [O]C=O 45.02
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(37) HOCO(37) O=[C]O 45.02
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(38) CH2(S)(38) [CH2] 14.03
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(39) CH3(39) [CH3] 15.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(40) CH3O(40) C[O] 31.03
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(41) CH2OH(41) [CH2]O 31.03
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
 CH4(42) CH4(42) C 16.04
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(43) C2H4O2(43) [CH2]OC[O] 60.05
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(44) C2H4O2(44) [CH2]O[CH]O 60.05
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(45) C2H3O2(45) [CH2]OC=O 59.04
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(46) CH3OCO(46) CO[C]=O 59.04
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.31 16.44 12.04 16.65 22.58 25.37
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3OX(47) CH3OX(47) OC[Pt] 31.03
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(48) HOCH2O(48) [O]CO 47.03
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CsJOOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(49) CH3O2X(49) OOC[Pt] 47.03
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 34.21 16.09 20.00 26.26 28.76
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(50) CH3O2X(50) OC(O)[Pt] 47.03
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.50 13.62 12.08 17.98 24.64 27.21
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(54) SX(54) OC([Pt])O[Pt] 46.03
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.96 13.80 8.86 12.31 17.33 19.88
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3X(55) CH3X(55) C[Pt] 15.03
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.65 23.08 16.44 24.76 36.52 41.21
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(56) SX(56) COC([Pt])O[Pt] 60.05
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(57) SX(57) O=COC[Pt] 59.04
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 37.77 14.80 21.51 31.44 35.46
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(58) SX(58) COC(=O)[Pt] 59.04
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.75 40.17 16.78 23.70 34.97 39.28
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(59) SX(59) COC=O.[Pt] 60.05
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.95 14.33 12.29 16.82 20.47 21.87
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 HOCOX(62) HOCOX(62) OC(=[Pt])O[Pt] 45.02
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.67 14.11 10.17 14.03 18.73 20.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2OX(63) CH2OX(63) OC=[Pt] 30.03
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2X(64) CH2X(64) C=[Pt] 14.03
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(65) CH3O2(65) O[CH]O 47.03
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(66) C2H5O2(66) CO[CH]O 61.06
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(67) C2H5O2(67) COC[O] 61.06
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(68) C2H2O3(68) O=COC=O 74.04
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(69) C2H2O3(69) [C-]=[O+]OC=O 74.04
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(70) C2H2O3(70) O=CO[C-]=[OH+] 74.04
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(71) C2H4O2(71) O=CCO 60.05
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(72) C3H4O3(72) O=CCOC=O 88.06
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(73) C2O4(73) [O]C(=O)C([O])=O 88.02
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(74) C2O4(74) [O]C(=O)O[C]=O 88.02
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(75) C2O4(75) O=[C]OO[C]=O 88.02
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(76) C2H2O3(76) [O]CC([O])=O 74.04
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(77) C2H2O3(77) [CH2]OC([O])=O 74.04
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(78) C2H2O3(78) [O]CO[C]=O 74.04
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(79) C2H2O3(79) [CH2]OO[C]=O 74.04
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(80) C2H2O4(80) [O]C(=O)C([O])O 90.03
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(81) C2H2O4(81) [O]C(=O)O[CH]O 90.03
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(82) C2H2O4(82) [O]C(O)O[C]=O 90.03
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(83) C2H2O4(83) O=[C]OO[CH]O 90.03
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(84) C2H2O4(84) O=COOC=O 90.03
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(85) C2H2O4(85) O=COC(=O)O 90.03
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(86) C2H4O3(86) O=COCO 76.05
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(87) C2H4O3(87) O=C(O)CO 76.05
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.41 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(88) C3H4O4(88) O=COCOC=O 104.06
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(89) C3H4O4(89) O=COCC(=O)O 104.06
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(90) C3H4O4(90) COC([O])C([O])=O 104.06
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 C3H4O4(91) C3H4O4(91) CO[CH]OC([O])=O 104.06
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 C3H4O4(92) C3H4O4(92) COC([O])O[C]=O 104.06
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 C3H4O4(93) C3H4O4(93) CO[CH]OO[C]=O 104.06
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 CHO3X(94) CHO3X(94) O=C(O)O[Pt] 61.02
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 33.49 17.48 21.76 25.32 27.13
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHO3X(95) CHO3X(95) O=C([Pt])OO 61.02
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.35 41.50 18.45 23.69 29.60 30.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 C2HO3X(96) C2HO3X(96) O=CC(=O)O[Pt] 73.03
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 44.85 16.79 22.32 28.72 30.77
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 C2HO3X(97) C2HO3X(97) O=COC(=O)[Pt] 73.03
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.82 50.49 20.35 26.52 32.47 34.08
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 C2HO4X(98) C2HO4X(98) O=COC(=O)O[Pt] 89.03
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.29 43.75 19.77 31.92 41.68 44.26
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 C2HO4X(99) C2HO4X(99) O=COOC(=O)[Pt] 89.03
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.68 47.28 22.36 28.89 35.63 36.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(100) SX(100) O=C(O)C(=O)O[Pt] 89.03
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.06 50.57 21.42 28.76 34.61 36.06
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(101) SX(101) O=C(O)OC(=O)[Pt] 89.03
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.79 40.66 18.65 26.31 36.28 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(102) SX(102) COC(=O)O[Pt] 75.04
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.10 41.74 19.94 29.96 41.04 45.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(103) SX(103) COOC(=O)[Pt] 75.04
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.16 46.69 23.78 34.76 42.49 45.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(104) SX(104) O=C(O[Pt])OCO 91.04
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.46 47.77 25.08 38.41 47.27 50.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(105) SX(105) O=C([Pt])OOCO 91.04
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(106) S(106) [O]CC[O] 60.05
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(107) S(107) [CH2]OO[CH2] 60.05
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(108) S(108) C1COO1 60.05
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(109) S(109) C1OCO1 60.05
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(110) S(110) [O]CC([O])O 76.05
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(111) S(111) [O]CO[CH]O 76.05
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(112) S(112) [CH2]OC([O])O 76.05
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(113) S(113) [CH2]OO[CH]O 76.05
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(114) S(114) OC1COO1 76.05
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.78 70.41 18.11 28.01 38.12 41.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(115) S(115) OC1OCO1 76.05
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(116) S(116) COOC=O 76.05
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(117) S(117) COC([O])C[O] 90.08
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(118) S(118) CO[CH]OC[O] 90.08
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(119) S(119) [CH2]OC([O])OC 90.08
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(120) S(120) [CH2]OO[CH]OC 90.08
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(121) S(121) COC1COO1 90.08
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.11 77.89 23.04 35.47 50.69 56.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
ring(Cyclobutane)
 S(122) S(122) COC1OCO1 90.08
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(123) SX(123) O=CCO[Pt] 59.04
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(124) SX(124) O=COCO[Pt] 75.04
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(125) SX(125) O=COOC[Pt] 75.04
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 SX(126) SX(126) O=C(O)CO[Pt] 75.04
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(127) SX(127) O=C(O)OC[Pt] 75.04
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(128) SX(128) COCO[Pt] 61.06
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(129) SX(129) COOC[Pt] 61.06
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(130) SX(130) OCOCO[Pt] 77.06
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(131) SX(131) OCOOC[Pt] 77.06
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(132) S(132) [O]C(O)C([O])O 92.05
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(133) S(133) [O]C(O)O[CH]O 92.05
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(134) S(134) O[CH]OO[CH]O 92.05
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(135) S(135) OC1OOC1O 92.05
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.36 81.27 20.35 27.81 40.31 44.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
ring(Cyclobutane)
 S(136) S(136) OC1OC(O)O1 92.05
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(137) S(137) O=COOCO 92.05
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(138) S(138) O=COC(O)O 92.05
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(139) S(139) COC([O])C([O])O 106.08
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(140) S(140) CO[CH]OC([O])O 106.08
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(141) S(141) COC([O])O[CH]O 106.08
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.41 45.32 56.67 61.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(142) S(142) CO[CH]OO[CH]O 106.08
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(143) S(143) COC1OOC1O 106.08
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.69 91.50 25.17 35.38 52.75 58.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(144) S(144) COC1OC(O)O1 106.08
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(145) S(145) COCOOC=O 106.08
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(146) S(146) COC(O)OC=O 106.08
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.00 44.09 16.55 19.69 29.02 32.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(147) SX(147) OC(O)O[Pt] 63.03
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.54 43.65 19.54 24.04 31.74 34.66
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(148) SX(148) OOC(O)[Pt] 63.03
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.81 50.71 20.13 26.58 35.01 38.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(149) SX(149) O=CC(O)O[Pt] 75.04
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.89 45.68 19.82 28.08 37.62 41.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(150) SX(150) O=COC(O)[Pt] 75.04
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.56 56.08 20.47 27.53 40.44 44.66
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(151) SX(151) O=COC(O)O[Pt] 91.04
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.09 52.40 24.67 35.94 46.12 49.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(152) SX(152) O=COOC(O)[Pt] 91.04
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.86 56.30 23.34 31.25 41.12 44.98
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(153) SX(153) O=C(O)C(O)O[Pt] 91.04
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.01 51.40 24.45 34.51 43.53 46.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(154) SX(154) O=C(O)OC(O)[Pt] 91.04
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.33 52.94 21.46 27.18 41.52 46.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(155) SX(155) COC(O)O[Pt] 77.06
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.90 50.39 24.86 33.94 45.60 50.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(156) SX(156) COOC(O)[Pt] 77.06
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.70 58.97 26.56 35.74 47.73 52.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(157) SX(157) OCOC(O)O[Pt] 93.06
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.26 56.42 29.97 42.43 51.70 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(158) SX(158) OCOOC(O)[Pt] 93.06
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(159) S(159) COC([O])C([O])OC 120.10
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(160) S(160) CO[CH]OC([O])OC 120.10
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(161) S(161) CO[CH]OO[CH]OC 120.10
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(162) S(162) COC1OOC1OC 120.10
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.03 96.22 29.98 42.95 65.19 73.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(163) S(163) COC1OC(OC)O1 120.10
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.55 40.87 20.53 28.84 38.63 43.70
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(164) SX(164) COC(O)[Pt] 61.06
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.88 48.95 24.97 33.92 45.42 50.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(165) SX(165) COC([Pt])OO 77.06
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.14 58.18 24.98 34.17 47.41 53.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(166) SX(166) COC(C=O)O[Pt] 89.07
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.23 53.15 24.76 35.53 50.27 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(167) SX(167) COC([Pt])OC=O 89.07
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.90 63.56 25.28 35.10 52.88 59.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(168) SX(168) COC(O[Pt])OC=O 105.07
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.42 59.88 29.60 43.40 58.70 63.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(169) SX(169) COC([Pt])OOC=O 105.07
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.19 63.77 28.19 38.83 53.52 59.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(170) SX(170) COC(O[Pt])C(=O)O 105.07
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.35 58.88 29.38 41.96 56.13 61.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(171) SX(171) COC([Pt])OC(=O)O 105.07
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.67 59.04 26.38 34.66 54.02 61.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(172) SX(172) COC(OC)O[Pt] 91.09
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.23 57.86 29.69 41.52 58.02 64.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(173) SX(173) COOC([Pt])OC 91.09
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.03 66.44 31.51 43.23 60.20 66.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(174) SX(174) COC(O[Pt])OCO 107.09
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.60 63.89 34.89 49.89 64.24 70.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(175) SX(175) COC([Pt])OOCO 107.09
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.93 10.05 10.11 12.73 15.20 16.13
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHOX(176) CHOX(176) OC#[Pt] 29.02
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.00 18.90 14.99 21.06 23.65 24.37
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(177) SX(177) OC(O)=[Pt] 46.03
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.13 37.56 10.30 13.08 19.26 22.41
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 CH4X(178) CH4X(178) C.[Pt] 16.04
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(179) CH4O2(179) OCO 48.04
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(180) SX(180) OCO.[Pt] 48.04
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.24 8.61 8.94 10.66 11.63 11.71
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00O) from
Pt111
 O2X2(181) O2X2(181) [Pt]OO[Pt] 32.00
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.01 26.49 8.26 9.42 10.80 11.35
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 O2X(182) O2X(182) O=O.[Pt] 32.00
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.43 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
 HO2X(183) HO2X(183) OO[Pt] 33.01
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O) from Pt111
 CHO3X(184) CHO3X(184) O=COO[Pt] 61.02
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(185) SX(185) COO[Pt] 47.03
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(186) SX(186) OCOO[Pt] 63.03
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.66 14.21 17.36 18.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 H2O2X(187) H2O2X(187) OO.[Pt] 34.01
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.30 11.52 9.78 11.65 15.00 15.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 CHO2X(188) CHO2X(188) OOC#[Pt] 45.02
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(189) SX(189) OOC=[Pt] 46.03
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(190) CH2O3(190) O=COO 62.02
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.05 34.10 17.81 23.09 27.26 29.62
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR2NR)*) Binding energy
corrected by LSR () from Pt111
 SX(191) SX(191) O=COO.[Pt] 62.02
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(192) CH2O3(192) O=C(O)O 62.02
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.77 28.34 18.43 25.11 29.12 30.28
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(193) SX(193) OOC(O)=[Pt] 62.02
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.20 30.80 15.95 23.16 28.89 30.70
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR2NR)*) Binding energy corrected
by LSR () from Pt111
 SX(194) SX(194) O=C(O)O.[Pt] 62.02
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(195) CH4O2(195) COO 48.04
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.09 56.06 15.34 19.73 26.93 30.68
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(196) SX(196) COO.[Pt] 48.04
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(197) CH4O3(197) OCOO 64.04
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.71 65.85 21.74 28.01 35.12 38.15
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(198) SX(198) OCOO.[Pt] 64.04
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.49 49.17 15.27 18.99 22.50 23.68
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(199) SX(199) O=C([Pt])C(=O)[Pt] 56.02
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.78 68.10 14.85 17.71 20.90 22.13
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 C2O2X(200) C2O2X(200) O=C=C=O.[Pt] 56.02
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.03 30.30 15.23 19.75 25.01 27.19
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(201) SX(201) O=CC(=O)[Pt] 57.03
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.47 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(202) SX(202) O=COC#[Pt] 57.03
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.92 41.17 15.94 21.65 29.73 31.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(203) SX(203) O=COOC#[Pt] 73.03
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.74 37.15 18.82 24.85 31.19 32.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(204) SX(204) O=C(O)C(=O)[Pt] 73.03
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.99 15.02 18.54 20.54 24.54 25.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(205) SX(205) O=C(O)OC#[Pt] 73.03
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.40 26.85 13.46 18.70 26.21 29.89
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(206) SX(206) CC(=O)[Pt] 43.04
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.55 39.72 15.77 20.87 29.49 33.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(207) SX(207) COOC#[Pt] 59.04
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.27 32.97 18.17 26.24 33.66 36.35
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(208) SX(208) O=C([Pt])CO 59.04
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.27 41.04 20.23 30.55 38.76 42.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(209) SX(209) O=C([Pt])OCO 75.04
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.91 45.75 20.91 29.27 35.72 38.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(210) SX(210) OCOOC#[Pt] 75.04
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.31 33.85 15.74 22.44 30.89 34.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(211) SX(211) CC(=O)O[Pt] 59.04
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.43 43.48 19.58 26.69 37.37 41.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(212) SX(212) O=C(CO)O[Pt] 75.04
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 S(213) S(213) O=CC=O 58.04
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(214) SX(214) O=COC=[Pt] 58.04
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.61 43.64 16.32 21.37 28.14 30.13
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy
corrected by LSR () from Pt111
 SX(215) SX(215) O=CC=O.[Pt] 58.04
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(216) SX(216) O=COOC=[Pt] 74.04
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.31 44.09 17.19 23.54 30.81 33.19
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(217) SX(217) O=COC=O.[Pt] 74.04
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(218) S(218) O=CC(=O)O 74.04
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(219) SX(219) O=C(O)OC=[Pt] 74.04
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.12 30.37 18.69 29.17 34.93 37.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(220) SX(220) O=COC(O)=[Pt] 74.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.11 52.03 19.93 26.00 33.81 36.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy
corrected by LSR () from Pt111
 SX(221) SX(221) O=CC(=O)O.[Pt] 74.04
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 56.07 14.91 19.92 28.69 32.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(222) SX(222) CC=O.[Pt] 44.05
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(223) SX(223) COOC=[Pt] 60.05
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.19 39.92 18.99 27.33 35.87 39.25
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(224) SX(224) O=CCO.[Pt] 60.05
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(225) SX(225) OCOOC=[Pt] 76.05
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.06 67.88 22.02 32.03 40.95 44.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(226) SX(226) O=COCO.[Pt] 76.05
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.66 44.37 20.18 33.14 43.79 46.67
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(227) SX(227) O=COOC=O.[Pt] 90.03
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.32 37.09 23.54 37.03 43.44 45.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(228) SX(228) O=COOC(O)=[Pt] 90.03
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.43 51.19 21.82 29.97 36.71 38.47
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(229) SX(229) O=COC(=O)O.[Pt] 90.03
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.89 68.58 21.74 31.43 43.27 47.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(230) SX(230) COOC=O.[Pt] 76.05
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.26 74.60 26.87 39.89 49.46 52.96
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(231) SX(231) O=COOCO.[Pt] 92.05
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(232) S(232) O=C(O)C(=O)O 90.03
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.24 36.09 23.33 35.61 40.85 42.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(233) SX(233) O=C(O)OC(O)=[Pt] 90.03
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.73 44.21 22.64 30.72 40.13 42.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from
Pt111
 SX(234) SX(234) O=C(O)C(=O)O.[Pt] 90.03
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(235) SX(235) CC(=O)O.[Pt] 60.05
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(236) S(236) COC(=O)O 76.05
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 35.08 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(237) SX(237) COOC(O)=[Pt] 76.05
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.57 45.66 20.95 29.80 40.56 44.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(238) SX(238) COC(=O)O.[Pt] 76.05
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.91 49.01 21.77 29.72 39.95 44.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(239) SX(239) O=C(O)CO.[Pt] 76.05
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(240) S(240) O=C(O)OCO 92.05
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.49 41.11 28.85 43.52 49.03 51.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(241) SX(241) OCOOC(O)=[Pt] 92.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.18 73.60 26.65 38.46 46.87 50.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(242) SX(242) O=C(O)OCO.[Pt] 92.05
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.84 44.46 19.66 26.74 37.91 42.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(243) SX(243) CC(O)O[Pt] 61.06
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.32 55.18 23.96 31.36 42.29 47.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(244) SX(244) OCC(O)O[Pt] 77.06
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.03 48.56 25.56 36.58 44.62 49.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(245) SX(245) OCOC(O)[Pt] 77.06
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(246) SX(246) CCO[Pt] 45.06
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(247) SX(247) COC[Pt] 45.06
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(248) SX(248) OCCO[Pt] 61.06
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(249) SX(249) OCOC[Pt] 61.06
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.07 35.03 17.12 23.83 35.54 41.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 DMEX(250) DMEX(250) COC.[Pt] 46.07
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(251) S(251) COOC 62.07
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.54 65.30 21.31 28.94 40.89 46.80
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(252) SX(252) COOC.[Pt] 62.07
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.59 42.83 22.06 31.87 41.61 47.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(253) SX(253) COCO.[Pt] 62.07
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(254) COOCO(254) COOCO 78.07
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 72.59 27.03 37.93 48.81 53.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(255) SX(255) COOCO.[Pt] 78.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.20 69.39 27.77 40.53 47.97 52.59
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(256) SX(256) OCOCO.[Pt] 78.07
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(257) S(257) OCOOCO 94.07
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 78.62 32.17 46.38 55.05 59.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(258) SX(258) OCOOCO.[Pt] 94.07
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.29 22.67 7.26 8.27 10.65 11.38
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from
Pt111
 COX2(259) COX2(259) O=C([Pt])[Pt] 28.01
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.57 4.60 4.97 4.97 4.97 4.97
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 O(T)X(260) O(T)X(260) [Pt]O[Pt] 16.00
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.20 16.07 11.54 13.66 18.00 17.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+1.00O) from Pt111
 CO2X3(261) CO2X3(261) [Pt]OC(=[Pt])O[Pt] 44.01
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.75 48.35 21.63 26.51 30.66 30.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 SX(262) SX(262) O=C(O[Pt])C(=O)O[Pt] 88.02
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.57 50.62 19.37 24.91 29.66 30.91
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(263) SX(263) O=C([Pt])OC(=O)O[Pt] 88.02
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.25 42.73 20.33 31.12 38.45 40.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(264) SX(264) O=C([Pt])OOC(=O)[Pt] 88.02
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.61 37.39 18.75 24.62 34.08 37.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(265) SX(265) O=C(CO[Pt])O[Pt] 74.04
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.72 41.23 17.52 25.91 35.71 39.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(266) SX(266) O=C([Pt])OCO[Pt] 74.04
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.04 34.07 19.32 26.72 34.36 36.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(267) SX(267) O=C(O[Pt])OC[Pt] 74.04
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.96 40.92 19.65 29.14 38.38 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 SX(268) SX(268) O=C([Pt])OOC[Pt] 74.04
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.67 55.83 21.40 27.89 37.66 41.29
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(269) SX(269) O=C(O[Pt])C(O)O[Pt] 90.03
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.31 56.22 19.49 25.89 37.67 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(270) SX(270) O=C([Pt])OC(O)O[Pt] 90.03
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.52 51.46 22.40 30.66 38.57 41.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(271) SX(271) O=C(O[Pt])OC(O)[Pt] 90.03
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.05 51.38 25.22 35.14 42.89 45.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(272) SX(272) O=C([Pt])OOC(O)[Pt] 90.03
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.01 63.30 25.89 35.48 50.29 55.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (1.00O) from Pt111
 SX(273) SX(273) COC(O[Pt])C(=O)O[Pt] 104.06
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.64 63.69 24.30 33.47 50.12 56.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(274) SX(274) COC(O[Pt])OC(=O)[Pt] 104.06
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.86 58.93 27.34 38.11 51.22 56.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(275) SX(275) COC([Pt])OC(=O)O[Pt] 104.06
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.39 58.85 30.15 42.59 55.47 59.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(276) SX(276) COC([Pt])OOC(=O)[Pt] 104.06
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.11 15.32 9.68 11.85 14.79 16.22
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 HCOX(277) HCOX(277) O=C[Pt].[Pt] 29.02
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.56 10.07 8.09 9.13 9.92 10.61
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 HOX2(278) HOX2(278) O[Pt].[Pt] 17.01
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.79 27.26 12.55 16.02 19.83 21.37
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(279) SX(279) O=CO[Pt].[Pt] 45.02
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.54 27.52 10.84 15.30 19.99 21.72
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 HOCOX(280) HOCOX(280) O=C(O)[Pt].[Pt] 45.02
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.49 30.64 13.56 17.38 20.74 21.90
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 CO3X2(281) CO3X2(281) O=C(O[Pt])O[Pt] 60.01
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 34.33 13.06 17.18 21.37 22.80
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 CO3X2(282) CO3X2(282) O=C([Pt])OO[Pt] 60.01
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.91 18.33 12.52 13.97 15.56 16.34
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 HO2X(283) HO2X(283) OO[Pt].[Pt] 33.01
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.09 20.30 18.92 23.27 25.79 27.29
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(284) SX(284) OOC(=[Pt])O[Pt] 61.02
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(285) SX(285) O=C(O)O[Pt].[Pt] 61.02
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 33.49 17.48 21.76 25.32 27.13
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(286) SX(286) O=C([Pt])OO.[Pt] 61.02
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.23 28.92 20.06 28.78 30.31 31.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsOs) +
missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(287) SX(287) O=C([Pt])C(=O)O[Pt] 72.02
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.90 42.44 17.34 21.52 25.48 26.72
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(288) SX(288) O=C([Pt])OC(=O)[Pt] 72.02
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.32 14.44 17.23 18.22 20.83 21.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(OJC=O) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(289) SX(289) O=C(O[Pt])OC#[Pt] 72.02
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.12 40.14 16.43 20.90 26.40 27.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical((O)CJOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(290) SX(290) O=C([Pt])OOC#[Pt] 72.02
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.03 30.30 15.23 19.75 25.01 27.19
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(291) SX(291) O=CC(=O)[Pt].[Pt] 57.03
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.23 35.25 18.84 24.93 30.51 31.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(292) SX(292) O=C(O[Pt])OC=[Pt] 73.03
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.08 32.22 18.96 27.78 33.97 35.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(293) SX(293) O=C([Pt])OOC=[Pt] 73.03
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.35 31.66 18.24 23.85 29.18 30.93
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(294) SX(294) O=COC(=[Pt])O[Pt] 73.03
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.35 41.50 18.45 23.69 29.60 30.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(295) SX(295) O=CC(=O)O[Pt].[Pt] 73.03
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 44.85 16.79 22.32 28.72 30.77
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(296) SX(296) O=COC(=O)[Pt].[Pt] 73.03
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(297) SX(297) O=COO[Pt].[Pt] 61.02
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.70 30.56 21.22 33.45 42.16 44.41
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(298) SX(298) O=COOC(=[Pt])O[Pt] 89.03
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.82 50.49 20.35 26.52 32.47 34.08
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(299) SX(299) O=COC(=O)O[Pt].[Pt] 89.03
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.29 43.75 19.77 31.92 41.68 44.26
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(300) SX(300) O=COOC(=O)[Pt].[Pt] 89.03
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.74 37.15 18.82 24.85 31.19 32.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(301) SX(301) O=C(O)C(=O)[Pt].[Pt] 73.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.75 36.15 21.28 31.76 35.89 37.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(302) SX(302) O=C(O[Pt])OC(O)=[Pt] 89.03
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.28 36.07 24.10 36.23 40.21 41.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(303) SX(303) O=C([Pt])OOC(O)=[Pt] 89.03
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.47 37.38 22.87 30.28 35.08 36.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(304) SX(304) O=C(O)OC(=[Pt])O[Pt] 89.03
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.68 47.28 22.36 28.89 35.63 36.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(305) SX(305) O=C(O)C(=O)O[Pt].[Pt] 89.03
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.06 50.57 21.42 28.76 34.61 36.06
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(306) SX(306) O=C(O)OC(=O)[Pt].[Pt] 89.03
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.18 48.83 19.54 25.17 32.03 34.88
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(307) SX(307) O=C([Pt])C(O)O[Pt] 74.04
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.45 44.28 13.84 15.07 25.92 28.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from Pt111
 SX(308) SX(308) OC(O[Pt])O[Pt] 62.02
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.86 44.65 20.37 27.28 34.39 37.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 SX(309) SX(309) O=C([Pt])OC(O)[Pt] 74.04
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.01 43.87 17.52 20.50 26.82 29.57
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(ROOJ) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(310) SX(310) OC([Pt])OO[Pt] 62.02
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.76 33.60 16.61 23.49 29.87 32.16
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(311) SX(311) O=C([Pt])CO[Pt] 58.04
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from Pt111
 SX(312) SX(312) [Pt]OCO[Pt] 46.03
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.62 29.25 17.72 23.68 29.01 30.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOC(O)H) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(313) SX(313) O=C([Pt])OC[Pt] 58.04
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(314) SX(314) [Pt]COO[Pt] 46.03
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 37.77 14.80 21.51 31.44 35.46
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(315) SX(315) COC(=O)[Pt].[Pt] 59.04
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(316) SX(316) COO[Pt].[Pt] 47.03
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.31 33.85 15.74 22.44 30.89 34.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(317) SX(317) CC(=O)O[Pt].[Pt] 59.04
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.51 28.55 21.39 31.48 41.52 45.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(318) SX(318) COOC(=[Pt])O[Pt] 75.04
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.79 40.66 18.65 26.31 36.28 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(319) SX(319) COC(=O)O[Pt].[Pt] 75.04
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.10 41.74 19.94 29.96 41.04 45.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(320) SX(320) COOC(=O)[Pt].[Pt] 75.04
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.27 41.04 20.23 30.55 38.76 42.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(321) SX(321) O=C([Pt])OCO.[Pt] 75.04
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(322) SX(322) OCOO[Pt].[Pt] 63.03
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.43 43.48 19.58 26.69 37.37 41.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(323) SX(323) O=C(CO)O[Pt].[Pt] 75.04
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.88 34.58 26.53 39.93 47.75 50.83
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(324) SX(324) OCOOC(=[Pt])O[Pt] 91.04
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.16 46.69 23.78 34.76 42.49 45.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(325) SX(325) O=C(O[Pt])OCO.[Pt] 91.04
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.46 47.77 25.08 38.41 47.27 50.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(326) SX(326) O=C([Pt])OOCO.[Pt] 91.04
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.23 28.92 20.06 28.78 30.31 31.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsOs) +
missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(327) SX(327) O=C([Pt])C(=O)O[Pt].[Pt] 72.02
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.49 30.64 13.56 17.38 20.74 21.90
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 CO3X3(328) CO3X3(328) O=C(O[Pt])O[Pt].[Pt] 60.01
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.90 42.44 17.34 21.52 25.48 26.72
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(329) SX(329) O=C([Pt])OC(=O)[Pt].[Pt] 72.02
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 34.33 13.06 17.18 21.37 22.80
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 CO3X3(330) CO3X3(330) O=C([Pt])OO[Pt].[Pt] 60.01
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.39 43.07 17.85 20.50 31.66 33.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(OCOJ) + radical(Cs_P) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(331) SX(331) O=C(O[Pt])OC(=[Pt])O[Pt] 88.02
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.37 33.04 23.57 33.17 37.94 37.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(CH2_triplet) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(332) SX(332) O=C([Pt])OOC(=[Pt])O[Pt] 88.02
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.57 50.62 19.37 24.91 29.66 30.91
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(333) SX(333) O=C([Pt])OC(=O)O[Pt].[Pt] 88.02
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.25 42.73 20.33 31.12 38.45 40.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(334) SX(334) O=C([Pt])OOC(=O)[Pt].[Pt] 88.02
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.75 48.35 21.63 26.51 30.66 30.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 SX(335) SX(335) O=C(O[Pt])C(=O)O[Pt].[Pt] 88.02
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
177.31 2.85 4.97 4.97 4.97 4.97
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (1.00C) from Pt111
 C(T)X(336) C(T)X(336) [Pt]C#[Pt] 12.01
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.54 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(337) SX(337) [Pt]OCOC#[Pt] 58.04
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.03 40.81 16.89 21.31 26.95 28.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CsJO) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(338) SX(338) [Pt]COOC#[Pt] 58.04
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.21 24.15 20.61 23.26 30.48 31.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(OCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(339) SX(339) OC(O[Pt])OC#[Pt] 74.04
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.50 49.36 21.04 26.05 31.28 33.31
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(340) SX(340) OC([Pt])OOC#[Pt] 74.04
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.87 31.62 25.52 30.74 42.98 46.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(341) SX(341) COC(O[Pt])OC#[Pt] 88.06
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.16 56.83 25.96 33.53 43.78 47.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(342) SX(342) COC([Pt])OOC#[Pt] 88.06
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.53 3.64 5.17 7.49 9.44 10.72
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
 CHX(343) CHX(343) C#[Pt].[Pt] 13.02
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.02 12.61 9.87 12.33 15.57 16.91
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(344) CHOX2(344) OC#[Pt].[Pt] 29.02
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.09 10.06 8.80 10.04 12.20 12.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 CO2X2(345) CO2X2(345) [Pt]OOC#[Pt] 44.01
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.30 11.52 9.78 11.65 15.00 15.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(346) SX(346) OOC#[Pt].[Pt] 45.02
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.16 10.22 11.80 14.91 17.31 18.20
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(R*bidentate) Binding energy
corrected by LSR (1.00C) from Pt111
 C2OX2(347) C2OX2(347) O=C([Pt])C#[Pt] 40.02
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.12 41.64 10.69 14.27 21.39 22.45
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(348) SX(348) O=C([Pt])C(=[Pt])O[Pt] 56.02
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.27 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(349) SX(349) O=C([Pt])OC#[Pt] 56.02
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.12 41.67 14.35 15.38 18.75 19.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.50C) from
Pt111
 SX(350) SX(350) [Pt]#COOC#[Pt] 56.02
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.38 29.05 13.19 17.52 21.19 22.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(351) SX(351) O=C(C#[Pt])O[Pt] 56.02
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.40 21.07 11.44 15.49 19.19 20.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cds-CdOsH) + group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(352) SX(352) O=CC#[Pt].[Pt] 41.03
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.05 21.27 14.88 19.95 25.15 27.36
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(353) SX(353) O=CC(=[Pt])O[Pt] 57.03
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.49 40.17 15.51 18.76 22.65 23.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(354) SX(354) [Pt]=COOC#[Pt] 57.03
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.47 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(355) SX(355) O=COC#[Pt].[Pt] 57.03
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.92 41.17 15.94 21.65 29.73 31.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(356) SX(356) O=COOC#[Pt].[Pt] 73.03
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.30 28.26 15.67 20.98 24.52 25.95
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(357) SX(357) O=C(O)C#[Pt].[Pt] 57.03
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.76 28.12 18.46 25.06 31.30 33.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(358) SX(358) O=C(O)C(=[Pt])O[Pt] 73.03
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.13 44.02 20.66 27.14 28.97 29.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.25C) from Pt111
 SX(359) SX(359) OC(=[Pt])OOC#[Pt] 73.03
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.99 15.02 18.54 20.54 24.54 25.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(360) SX(360) O=C(O)OC#[Pt].[Pt] 73.03
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.90 42.41 15.21 19.80 26.35 28.48
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(361) SX(361) OC(C#[Pt])O[Pt] 58.04
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.05 -4.77 18.07 20.96 23.28 23.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(362) SX(362) OC([Pt])OC#[Pt] 58.04
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(363) SX(363) [Pt]OCC#[Pt] 42.04
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.53 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(364) SX(364) [Pt]COC#[Pt] 42.04
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.42 17.82 13.10 18.91 26.36 30.06
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(365) SX(365) CC(=[Pt])O[Pt] 43.04
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.63 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(366) SX(366) COC#[Pt].[Pt] 43.04
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.77 24.58 16.25 23.04 31.91 35.62
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(367) SX(367) COC(=[Pt])O[Pt] 59.04
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.55 39.72 15.77 20.87 29.49 33.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(368) SX(368) COOC#[Pt].[Pt] 59.04
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.29 23.94 17.82 26.44 33.80 36.51
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(369) SX(369) OCC(=[Pt])O[Pt] 59.04
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.15 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(370) SX(370) OCOC#[Pt].[Pt] 59.04
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.68 27.85 21.67 32.07 39.25 42.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(371) SX(371) OCOC(=[Pt])O[Pt] 75.04
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.91 45.75 20.91 29.27 35.72 38.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(372) SX(372) OCOOC#[Pt].[Pt] 75.04
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.38 29.05 13.19 17.52 21.19 22.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(373) SX(373) O=C(C#[Pt])O[Pt].[Pt] 56.02
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.27 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(374) SX(374) O=C([Pt])OC#[Pt].[Pt] 56.02
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.09 10.06 8.80 10.04 12.20 12.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 CO2X3(375) CO2X3(375) [Pt].[Pt]OOC#[Pt] 44.01
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.46 32.55 18.84 24.70 27.95 29.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(376) SX(376) O=C(O[Pt])C(=[Pt])O[Pt] 72.02
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.57 24.94 18.72 25.31 29.43 29.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(377) SX(377) O=C([Pt])OC(=[Pt])O[Pt] 72.02
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
233.78 38.29 20.77 24.98 27.51 26.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(378) SX(378) [Pt]OC(=[Pt])OOC#[Pt] 72.02
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.12 40.14 16.43 20.90 26.40 27.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical((O)CJOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(379) SX(379) O=C([Pt])OOC#[Pt].[Pt] 72.02
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.32 14.44 17.23 18.22 20.83 21.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(OJC=O) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(380) SX(380) O=C(O[Pt])OC#[Pt].[Pt] 72.02
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
284.53 24.50 14.01 15.40 16.56 16.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 C2OX3(381) C2OX3(381) [Pt]OC(=[Pt])C#[Pt] 40.02
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
253.51 28.69 14.59 14.65 15.79 15.41
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.50C) from Pt111
 C2OX3(382) C2OX3(382) [Pt].[Pt]#COC#[Pt] 40.02
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
248.46 33.42 18.22 20.14 22.22 21.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (1.00C+1.00O) from Pt111
 SX(383) SX(383) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.84 20.29 15.39 19.76 22.15 22.54
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOCH3) +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(384) SX(384) [Pt]OC(=[Pt])OC#[Pt] 56.02
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.12 41.67 14.35 15.38 18.75 19.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.50C) from
Pt111
 SX(385) SX(385) [Pt].[Pt]#COOC#[Pt] 56.02
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.72 21.15 8.97 11.57 14.34 15.67
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(386) CHOX2(386) OC([Pt])=[Pt] 29.02
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.78 7.34 6.78 8.36 10.58 11.38
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*(=R)) Binding energy corrected by LSR (0.50C)
from Pt111
 COX2(387) COX2(387) O=C=[Pt].[Pt] 28.01
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.14 10.98 6.67 8.19 10.24 11.34
Gas phase thermo from Thermo library: primaryThermoLibrary + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHX2(388) CHX2(388) [Pt]C=[Pt] 13.02
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(389) SX(389) [Pt]OCOC=[Pt] 59.04
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C) from
Pt111
 SX(390) SX(390) [Pt]COOC=[Pt] 59.04
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.77 47.53 21.66 25.79 35.77 38.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(391) SX(391) OC(O[Pt])OC=[Pt] 75.04
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.28 40.87 23.85 31.79 38.41 40.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(392) SX(392) OC([Pt])OOC=[Pt] 75.04
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.11 55.01 26.58 33.28 48.27 52.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(393) SX(393) COC(O[Pt])OC=[Pt] 89.07
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.95 48.34 28.80 39.23 51.08 55.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(394) SX(394) COC([Pt])OOC=[Pt] 89.07
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.87 3.94 7.21 10.22 13.31 15.26
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 CH2X2(395) CH2X2(395) C=[Pt].[Pt] 14.03
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.30 18.57 11.77 15.08 18.59 20.43
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(396) SX(396) OC=[Pt].[Pt] 30.03
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.57 21.41 12.12 12.25 20.56 21.78
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+1.00O) from Pt111
 SX(397) SX(397) [Pt]OC([Pt])O[Pt] 45.02
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(398) SX(398) [Pt]OOC=[Pt] 45.02
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(399) SX(399) OOC=[Pt].[Pt] 46.03
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.96 17.39 13.45 17.23 20.56 22.10
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.75C) from Pt111
 HCCOX(400) HCCOX(400) O=C([Pt])C=[Pt] 41.03
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.67 29.07 16.57 22.82 27.76 29.26
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(OCJC=O) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.50C+0.50O) from Pt111
 SX(401) SX(401) O=C([Pt])C([Pt])O[Pt] 57.03
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.01 30.43 17.22 21.77 25.34 26.03
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(402) SX(402) O=C([Pt])OC=[Pt] 57.03
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.33 33.30 14.96 19.25 24.22 26.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(403) SX(403) O=C=CO[Pt].[Pt] 57.03
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.67 28.62 11.65 17.64 26.01 28.84
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(404) SX(404) O=C(C=[Pt])O[Pt] 57.03
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.70 20.05 11.98 18.14 23.84 26.33
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(405) SX(405) O=CC=[Pt].[Pt] 42.04
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.28 23.07 16.49 23.14 30.05 32.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(406) SX(406) O=CC([Pt])O[Pt] 58.04
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(407) SX(407) [Pt]=COOC=[Pt] 58.04
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(408) SX(408) O=COC=[Pt].[Pt] 58.04
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.39 31.31 17.68 24.65 32.42 34.98
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(409) SX(409) O=COC([Pt])O[Pt] 74.04
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(410) SX(410) O=COOC=[Pt].[Pt] 74.04
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.85 27.72 13.60 21.04 29.28 32.65
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(411) SX(411) O=C(O)C=[Pt].[Pt] 58.04
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.79 31.46 20.20 27.63 35.96 38.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(412) SX(412) O=C(O)C([Pt])O[Pt] 74.04
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.91 35.53 23.46 32.94 36.04 36.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(413) SX(413) OC(=[Pt])OOC=[Pt] 74.04
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(414) SX(414) O=C(O)OC=[Pt].[Pt] 74.04
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.58 37.83 16.57 23.19 31.64 35.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(415) SX(415) OC(C=[Pt])O[Pt] 59.04
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.68 35.97 22.15 27.57 32.16 34.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C) from
Pt111
 SX(416) SX(416) OC([Pt])OC=[Pt] 59.04
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(417) SX(417) [Pt]OCC=[Pt] 43.04
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C) from
Pt111
 SX(418) SX(418) [Pt]COC=[Pt] 43.04
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.95 21.51 15.02 21.68 30.60 35.00
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(419) SX(419) CC([Pt])O[Pt] 44.05
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.78 25.94 17.06 22.81 30.41 33.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(420) SX(420) COC=[Pt].[Pt] 44.05
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(421) SX(421) COOC=[Pt].[Pt] 60.05
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.40 27.27 19.68 29.29 37.96 41.41
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(422) SX(422) OCC([Pt])O[Pt] 60.05
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.73 32.36 22.00 30.84 36.54 39.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(423) SX(423) OCOC=[Pt].[Pt] 60.05
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.72 28.88 21.12 32.88 42.47 46.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(424) SX(424) OCOC([Pt])O[Pt] 76.05
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(425) SX(425) OCOOC=[Pt].[Pt] 76.05
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.67 28.62 11.65 17.64 26.01 28.84
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(426) SX(426) O=C(C=[Pt])O[Pt].[Pt] 57.03
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.01 30.43 17.22 21.77 25.34 26.03
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(427) SX(427) O=C([Pt])OC=[Pt].[Pt] 57.03
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(428) SX(428) [Pt].[Pt]OOC=[Pt] 45.02
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.98 30.61 21.39 29.17 33.07 34.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+1.00O) from Pt111
 SX(429) SX(429) O=C(O[Pt])C([Pt])O[Pt] 73.03
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.94 31.65 19.09 24.23 31.70 33.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(430) SX(430) O=C([Pt])OC([Pt])O[Pt] 73.03
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
207.57 32.50 22.94 29.87 33.80 33.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(431) SX(431) [Pt]OC(=[Pt])OOC=[Pt] 73.03
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.08 32.22 18.96 27.78 33.97 35.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(432) SX(432) O=C([Pt])OOC=[Pt].[Pt] 73.03
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.23 35.25 18.84 24.93 30.51 31.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(433) SX(433) O=C(O[Pt])OC=[Pt].[Pt] 73.03
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
235.08 26.67 14.28 17.60 21.12 21.83
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CH2_triplet) + radical(CCJ2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(434) SX(434) [Pt]OC(=[Pt])C=[Pt] 41.03
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
244.37 31.59 15.92 17.72 20.53 21.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(CCsJOH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(435) SX(435) [Pt]OC([Pt])C#[Pt] 41.03
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
205.67 -39.06 14.11 15.67 13.74 10.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.25C) from Pt111
 SX(436) SX(436) [Pt].[Pt]=COC#[Pt] 41.03
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
169.61 37.45 19.11 21.56 25.72 26.74
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+1.00O) from Pt111
 SX(437) SX(437) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
194.80 24.65 18.53 24.03 26.68 26.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
 SX(438) SX(438) [Pt]OC(=[Pt])OC=[Pt] 57.03
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.94 19.57 14.89 20.66 26.64 28.29
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CJ3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(439) SX(439) [Pt]OC([Pt])OC#[Pt] 57.03
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.49 40.17 15.51 18.76 22.65 23.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(440) SX(440) [Pt].[Pt]=COOC#[Pt] 57.03
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.23 29.32 15.13 19.06 24.56 26.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCsJOH) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(441) SX(441) [Pt]OC([Pt])C=[Pt] 42.04
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.83 25.01 16.82 20.66 23.69 24.36
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(442) SX(442) [Pt].[Pt]=COC=[Pt] 42.04
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.76 38.72 20.00 22.98 29.22 31.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH) + radical(CCsJOH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(443) SX(443) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.17 29.99 18.90 22.92 28.98 30.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(444) SX(444) [Pt]OC([Pt])OC=[Pt] 58.04
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.82 36.45 13.22 20.21 29.34 31.77
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from Pt111
 SX(445) SX(445) [Pt].[Pt]OC=CO[Pt] 58.04
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(446) SX(446) [Pt].[Pt]=COOC=[Pt] 58.04
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.00 25.59 9.79 13.51 18.06 20.24
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(447) SX(447) OC([Pt])[Pt] 30.03
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.73 13.91 7.95 10.27 13.62 15.44
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C) from Pt111
 CH2X2(448) CH2X2(448) [Pt]C[Pt] 14.03
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from Pt111
 SX(449) SX(449) [Pt]OCCO[Pt] 60.05
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(450) SX(450) [Pt]COCO[Pt] 60.05
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 SX(451) SX(451) [Pt]COOC[Pt] 60.05
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.83 49.37 23.00 28.45 39.69 44.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(452) SX(452) OC(CO[Pt])O[Pt] 76.05
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.28 47.32 21.05 26.35 39.13 43.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(453) SX(453) OC(O[Pt])OC[Pt] 76.05
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.48 48.75 22.86 31.94 41.56 45.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(454) SX(454) OC([Pt])OCO[Pt] 76.05
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.76 49.57 24.55 33.13 42.87 46.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(455) SX(455) OC([Pt])OOC[Pt] 76.05
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.16 56.84 27.02 36.31 52.06 58.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by
LSR (1.00O) from Pt111
 SX(456) SX(456) COC(CO[Pt])O[Pt] 90.08
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.62 54.79 25.96 33.83 51.63 57.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(457) SX(457) COC(O[Pt])OC[Pt] 90.08
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.82 56.23 27.80 39.38 54.20 59.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(458) SX(458) COC([Pt])OCO[Pt] 90.08
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.91 57.05 29.42 40.67 55.38 61.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(459) SX(459) COC([Pt])OOC[Pt] 90.08
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.41 13.75 8.93 12.17 17.15 19.95
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 CH3X(460) CH3X(460) C[Pt].[Pt] 15.03
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.26 13.86 12.07 15.86 22.36 25.43
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 CH3OX(461) CH3OX(461) CO[Pt].[Pt] 31.03
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 17.08 12.33 16.41 22.10 24.79
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(462) SX(462) OC[Pt].[Pt] 31.03
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.98 30.58 14.36 20.25 26.66 29.76
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(463) SX(463) OCO[Pt].[Pt] 47.03
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CsJOOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(464) SX(464) OOC[Pt].[Pt] 47.03
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.50 16.17 13.96 18.85 24.02 26.65
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(465) SX(465) O=C([Pt])C[Pt] 42.04
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.14 40.05 13.39 19.39 29.37 32.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(466) SX(466) O=C(C[Pt])O[Pt] 58.04
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.31 29.12 12.34 18.77 27.17 31.12
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(467) SX(467) O=CC[Pt].[Pt] 43.04
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(468) SX(468) O=CCO[Pt].[Pt] 59.04
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(469) SX(469) O=COC[Pt].[Pt] 59.04
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(470) SX(470) O=COCO[Pt].[Pt] 75.04
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(471) SX(471) O=COOC[Pt].[Pt] 75.04
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.53 35.07 16.12 23.92 33.86 37.52
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(472) SX(472) O=C(O)C[Pt].[Pt] 59.04
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.71 33.45 21.73 33.04 38.87 41.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(473) SX(473) OC(=[Pt])OCO[Pt] 75.04
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.01 34.26 23.42 34.25 40.13 42.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(474) SX(474) OC(=[Pt])OOC[Pt] 75.04
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 SX(475) SX(475) O=C(O)CO[Pt].[Pt] 75.04
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(476) SX(476) O=C(O)OC[Pt].[Pt] 75.04
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.05 47.88 18.34 24.93 35.03 39.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(477) SX(477) OC(C[Pt])O[Pt] 60.05
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.83 35.75 21.53 28.11 35.54 39.23
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(478) SX(478) OC([Pt])OC[Pt] 60.05
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(479) SX(479) [Pt]CCO[Pt] 44.05
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(480) SX(480) [Pt]COC[Pt] 44.05
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(481) SX(481) COC[Pt].[Pt] 45.06
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(482) SX(482) CCO[Pt].[Pt] 45.06
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(483) SX(483) COCO[Pt].[Pt] 61.06
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(484) SX(484) COOC[Pt].[Pt] 61.06
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(485) SX(485) OCOC[Pt].[Pt] 61.06
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(486) SX(486) OCCO[Pt].[Pt] 61.06
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(487) SX(487) OCOCO[Pt].[Pt] 77.06
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(488) SX(488) OCOOC[Pt].[Pt] 77.06
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.14 40.05 13.39 19.39 29.37 32.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(489) SX(489) O=C(C[Pt])O[Pt].[Pt] 58.04
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.62 29.25 17.72 23.68 29.01 30.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOC(O)H) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(490) SX(490) O=C([Pt])OC[Pt].[Pt] 58.04
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.76 33.60 16.61 23.49 29.87 32.16
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(491) SX(491) O=C([Pt])CO[Pt].[Pt] 58.04
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from Pt111
 SX(492) SX(492) [Pt].[Pt]OCO[Pt] 46.03
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(493) SX(493) [Pt].[Pt]COO[Pt] 46.03
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.94 30.42 21.21 29.97 36.60 37.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(494) SX(494) [Pt]OCOC(=[Pt])O[Pt] 74.04
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.67 31.23 22.90 31.17 37.88 39.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(495) SX(495) [Pt]COOC(=[Pt])O[Pt] 74.04
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.72 41.23 17.52 25.91 35.71 39.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(496) SX(496) O=C([Pt])OCO[Pt].[Pt] 74.04
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.96 40.92 19.65 29.14 38.38 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 SX(497) SX(497) O=C([Pt])OOC[Pt].[Pt] 74.04
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.61 37.39 18.75 24.62 34.08 37.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(498) SX(498) O=C(CO[Pt])O[Pt].[Pt] 74.04
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.04 34.07 19.32 26.72 34.36 36.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(499) SX(499) O=C(O[Pt])OC[Pt].[Pt] 74.04
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.75 26.75 15.29 19.31 24.11 25.60
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(500) SX(500) [Pt]CC(=[Pt])O[Pt] 42.04
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.53 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(501) SX(501) [Pt].[Pt]COC#[Pt] 42.04
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(502) SX(502) [Pt].[Pt]OCC#[Pt] 42.04
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.66 32.07 17.87 21.84 28.57 30.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+1.00O) from Pt111
 SX(503) SX(503) [Pt]OCC(=[Pt])O[Pt] 58.04
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.56 25.78 18.63 25.33 30.26 31.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(504) SX(504) [Pt]COC(=[Pt])O[Pt] 58.04
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.54 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(505) SX(505) [Pt].[Pt]OCOC#[Pt] 58.04
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.03 40.81 16.89 21.31 26.95 28.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CsJO) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.00C) from
Pt111
 SX(506) SX(506) [Pt].[Pt]COOC#[Pt] 58.04
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.90 29.40 16.14 20.76 27.56 30.59
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCsJOH) + radical(CJCO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.50C+0.50O) from Pt111
 SX(507) SX(507) [Pt]CC([Pt])O[Pt] 43.04
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C) from
Pt111
 SX(508) SX(508) [Pt].[Pt]COC=[Pt] 43.04
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(509) SX(509) [Pt].[Pt]OCC=[Pt] 43.04
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.50 39.16 19.79 24.16 32.53 36.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(0.25C+1.00O) from Pt111
 SX(510) SX(510) [Pt]OCC([Pt])O[Pt] 59.04
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.93 31.12 19.00 24.24 32.55 35.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(511) SX(511) [Pt]COC([Pt])O[Pt] 59.04
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(512) SX(512) [Pt].[Pt]OCOC=[Pt] 59.04
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C) from
Pt111
 SX(513) SX(513) [Pt].[Pt]COOC=[Pt] 59.04
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(514) SX(514) [Pt].[Pt]CCO[Pt] 44.05
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(515) SX(515) [Pt].[Pt]COC[Pt] 44.05
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(516) SX(516) [Pt].[Pt]COCO[Pt] 60.05
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 SX(517) SX(517) [Pt].[Pt]COOC[Pt] 60.05
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from Pt111
 SX(518) SX(518) [Pt].[Pt]OCCO[Pt] 60.05

Reactions (1117)

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Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(25) + H(24) ⇔ O(26) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(25), OH(27); H(24), O(26); O2(25)+H(24)=O(26)+OH(27) 1.040000e+14 0.000 15.286
2. O(26) + H2(2) ⇔ H(24) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(26)+H2(2)=H(24)+OH(27) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(26)+H2(2)=H(24)+OH(27) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(27) + H2(2) ⇔ H(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), H2O(5); H2(2), H(24); OH(27)+H2(2)=H(24)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(27) + OH(27) ⇔ O(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), H2O(5); OH(27), O(26); OH(27)+OH(27)=O(26)+H2O(5) 3.340000e+04 2.420 -1.930
5. H2(2) ⇔ H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); H2(2), H(24); H2(2)+M=H(24)+H(24)+M 4.577e+19 -1.400 104.380 Ar(28)/0.00/ He(29)/0.00/
6. Ar(28) + H2(2) ⇔ Ar(28) + H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); Ar(28), Ar(28); Ar(28), H(24); Ar(28)+H2(2)=Ar(28)+H(24)+H(24) 5.840000e+18 -1.100 104.380
7. He(29) + H2(2) ⇔ He(29) + H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); He(29), He(29); He(29), H(24); He(29)+H2(2)=He(29)+H(24)+H(24) 5.840000e+18 -1.100 104.380
8. O(26) + O(26) ⇔ O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); O(26), O2(25); O(26)+O(26)+M=O2(25)+M 6.165e+15 -0.500 0.000 Ar(28)/0.00/ He(29)/0.00/
9. Ar(28) + O(26) + O(26) ⇔ Ar(28) + O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); Ar(28), Ar(28); O(26), Ar(28); Ar(28)+O(26)+O(26)=Ar(28)+O2(25) 1.886000e+13 0.000 -1.788
10. He(29) + O(26) + O(26) ⇔ He(29) + O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); He(29), He(29); O(26), He(29); He(29)+O(26)+O(26)=He(29)+O2(25) 1.886000e+13 0.000 -1.788
11. O(26) + H(24) ⇔ OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), OH(27); H(24), OH(27); O(26)+H(24)+M=OH(27)+M 4.714e+18 -1.000 0.000 Ar(28)/0.75/ He(29)/0.75/
12. H2O(5) ⇔ H(24) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(24); H2O(5), OH(27); H2O(5)+M=H(24)+OH(27)+M 6.064e+27 -3.322 120.790 O2(25)/1.50/ He(29)/1.10/
13. H2O(5) + H2O(5) ⇔ H(24) + OH(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(24); H2O(5), OH(27); H2O(5)+H2O(5)=H(24)+OH(27)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(25) + H(24) ⇔ HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(25), HO2(30); H(24), HO2(30); O2(25)+H(24)(+M)=HO2(30)(+M) 4.651e+12 0.440 0.000 O2(25)/1.10/ He(29)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(24) + HO2(30) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); H(24), H2(2); H(24)+HO2(30)=O2(25)+H2(2) 2.750000e+06 2.090 -1.451
16. H(24) + HO2(30) ⇔ OH(27) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), OH(27); H(24), OH(27); H(24)+HO2(30)=OH(27)+OH(27) 7.079000e+13 0.000 0.295
17. O(26) + HO2(30) ⇔ O2(25) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); O(26), OH(27); O(26)+HO2(30)=O2(25)+OH(27) 2.850000e+10 1.000 -0.724
18. OH(27) + HO2(30) ⇔ O2(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); OH(27), H2O(5); OH(27)+HO2(30)=O2(25)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(30) + HO2(30) ⇔ O2(25) + H2O2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(30)+HO2(30)=O2(25)+H2O2(31) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(30)+HO2(30)=O2(25)+H2O2(31) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(31) ⇔ OH(27) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), OH(27); H2O2(31), OH(27); H2O2(31)(+M)=OH(27)+OH(27)(+M) 2.000e+12 0.900 48.749 O2(25)/1.20/ H2O2(31)/7.70/ He(29)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(24) + H2O2(31) ⇔ OH(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), H2O(5); H(24), OH(27); H(24)+H2O2(31)=OH(27)+H2O(5) 2.410000e+13 0.000 3.970
22. H(24) + H2O2(31) ⇔ HO2(30) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), HO2(30); H(24), H2(2); H(24)+H2O2(31)=HO2(30)+H2(2) 4.820000e+13 0.000 7.950
23. O(26) + H2O2(31) ⇔ OH(27) + HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), HO2(30); O(26), OH(27); O(26)+H2O2(31)=OH(27)+HO2(30) 9.550000e+06 2.000 3.970
24. OH(27) + H2O2(31) ⇔ HO2(30) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(27)+H2O2(31)=HO2(30)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(27)+H2O2(31)=HO2(30)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(24) + HO2(30) ⇔ O(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), H2O(5); H(24), O(26); H(24)+HO2(30)=O(26)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(24) + HO2(30) ⇔ H2O2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(24), H2O2(31); HO2(30), H2O2(31); H(24)+HO2(30)+M=H2O2(31)+M 6.000e+14 1.250 -0.270
27. OH(27) + OH(27) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), O2(25); OH(27), H2(2); OH(27)+OH(27)=O2(25)+H2(2) 2.000000e+11 0.510 50.500
28. O(26) + H2O(5) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(25); O(26), H2(2); O(26)+H2O(5)=O2(25)+H2(2) 1.070000e+10 0.970 68.700
29. O(26) + H2O2(31) ⇔ O2(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), O2(25); O(26), H2O(5); O(26)+H2O2(31)=O2(25)+H2O(5) 8.430000e+11 0.000 3.970
30. O(26) + OH(27) ⇔ HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), HO2(30); OH(27), HO2(30); O(26)+OH(27)+M=HO2(30)+M 1.000e+15 0.000 0.000
32. X(1) + X(1) + O2(25) ⇔ O*(11) + O*(11) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -85.42
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -72.80
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: O2(25), O*(11); X(1), O*(11); X(1), O*(11); X(1)+X(1)+O2(25)=O*(11)+O*(11) 4.360e-02 -0.206 0.359 STICK
34. X(1) + CO*(14) ⇔ O*(11) + CX(32) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+5.2+6.2
SurfaceArrhenius(A=(1.75e+09,'m^2/(mol*s)'), n=0, Ea=(116200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 61.18
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 62.46
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CX(32); X(1), O*(11); X(1)+CO*(14)=O*(11)+CX(32) 1.750000e+13 0.000 27.772
35. OH*(12) + CX(32) ⇔ H*(10) + CO*(14) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+18.9+20.0+20.6
SurfaceArrhenius(A=(3.88e+21,'m^2/(mol*s)'), n=0.188, Ea=(62500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -64.60
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -64.56
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CX(32), CO*(14); OH*(12), H*(10); OH*(12)+CX(32)=H*(10)+CO*(14) 3.880000e+25 0.188 14.938
36. CO*(14) + CO*(14) ⇔ CX(32) + CO2*(15) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-0.9+3.4+5.5
SurfaceArrhenius(A=(1.62e+10,'m^2/(mol*s)'), n=0.5, Ea=(241700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = 11.71
G298 (kcal/mol) = 56.41
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CO2*(15); CO*(14), CX(32); CO*(14)+CO*(14)=CX(32)+CO2*(15) 1.620000e+14 0.500 57.768
37. O*(11) + CHX(33) ⇔ X(1) + HCO*(16) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.9+12.8+13.8
SurfaceArrhenius(A=(4.59e+16,'m^2/(mol*s)'), n=0, Ea=(109900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -28.65
S298 (cal/mol*K) = 11.08
G298 (kcal/mol) = -31.95
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CHX(33), HCO*(16); O*(11), X(1); O*(11)+CHX(33)=X(1)+HCO*(16) 4.590000e+20 0.000 26.267
40. H(24) + HCO(34) ⇔ CH2O(6) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(34), CH2O(6); H(24), CH2O(6); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(24)+HCO(34)=CH2O(6) 4.680000e+10 0.000 -4.530
43. CH2O2(35) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(35), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(35)=HCOOH(7) 7.796000e+11 0.486 5.464
44. OH(27) + HCO(34) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(27), HCOOH(7); HCO(34), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(27)+HCO(34)=HCOOH(7) 7.700000e+13 0.000 0.000
45. H(24) + CHO2(36) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(24), HCOOH(7); CHO2(36), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(24)+CHO2(36)=HCOOH(7) 5.610300e+12 0.315 0.000
46. H(24) + HOCO(37) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(37), HCOOH(7); H(24), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+HOCO(37)=HCOOH(7) 9.102870e+19 -2.744 0.000
47. H2O(5) + CH2(S)(38) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(38), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(38)=CH3OH(8) 1.437638e+11 0.444 -1.216
48. OH(27) + CH3(39) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(27), CH3OH(8); CH3(39), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(27)+CH3(39)=CH3OH(8) 6.030000e+13 0.000 0.000
49. H(24) + CH3O(40) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(24), CH3OH(8); CH3O(40), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH3O(40)=CH3OH(8) 2.805150e+12 0.315 0.000
50. H(24) + CH2OH(41) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(41), CH3OH(8); H(24), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH2OH(41)=CH3OH(8) 7.882130e+12 0.315 0.000
52. CH2(S)(38) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(38), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(38)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
53. CO2(4) + CH4(42) ⇔ HCOOCH3(9) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 34.05
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CO2(4), HCOOCH3(9); CH4(42), HCOOCH3(9); ! Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH4(42)=HCOOCH3(9) 3.624000e+04 2.830 79.200
54. C2H4O2(43) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(43), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(43)=HCOOCH3(9) 1.487400e+09 1.045 15.153
55. C2H4O2(44) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(44), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(44)=HCOOCH3(9) 5.142224e+08 0.311 5.969
56. CHO2(36) + CH3(39) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(36), HCOOCH3(9); CH3(39), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CHO2(36)+CH3(39)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
57. HCO(34) + CH3O(40) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(34), HCOOCH3(9); CH3O(40), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(34)+CH3O(40)=HCOOCH3(9) 1.064770e+11 0.348 0.000
58. H(24) + C2H3O2(45) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(45), HCOOCH3(9); H(24), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+C2H3O2(45)=HCOOCH3(9) 7.882130e+12 0.315 0.000
59. H(24) + CH3OCO(46) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(24), HCOOCH3(9); CH3OCO(46), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH3OCO(46)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
60. X(1) + H(24) ⇔ H*(10) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -46.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: H(24), H*(10); X(1), H*(10); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+H(24)=H*(10) 8.500e-01 0.000 0.000 STICK
61. X(1) + OH(27) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(27), OH*(12); X(1), OH*(12); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OH(27)=OH*(12) 8.500e-01 0.000 0.000 STICK
64. X(1) + HCO(34) ⇔ HCO*(16) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.74
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -41.19
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HCO(34), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HCO(34)=HCO*(16) 8.500e-01 0.000 0.000 STICK
65. X(1) + CHO2(36) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(36), HCOO*(17); X(1), HCOO*(17); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(36)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
68. X(1) + HOCO(37) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -29.74
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -19.98
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(37), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(37)=COOH*(18) 8.500e-01 0.000 0.000 STICK
72. X(1) + CH3O(40) ⇔ CH3O*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.49
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(40), CH3O*(21); X(1), CH3O*(21); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(40)=CH3O*(21) 8.500e-01 0.000 0.000 STICK
74. CH3O*(21) ⇔ CH3OX(47) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+9.4+10.4+10.9
SurfaceArrhenius(A=(3.33867e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration""")
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -13.75
! Template reaction: Surface_Migration ! Flux pairs: CH3O*(21), CH3OX(47); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration CH3O*(21)=CH3OX(47) 3.338668e+12 0.000 14.465
75. X(1) + HOCH2O(48) ⇔ CH3O2*(22) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(48), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(48)=CH3O2*(22) 8.500e-01 0.000 0.000 STICK
78. CH3O2*(22) ⇔ CH3O2X(49) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-2.5+2.4+4.8
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(278.383,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.36
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 66.68
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction. CH3O2*(22)=CH3O2X(49) 1.112889e+12 0.000 66.535
79. CH3O2*(22) ⇔ CH3O2X(50) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+9.2+10.2+10.8
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 3.21
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = 2.13
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(50); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH3O2*(22)=CH3O2X(50) 2.225779e+12 0.000 14.465
86. X(1) + X(1) + HCOOH(7) ⇔ SX(54) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(54); X(1), SX(54); HCOOH(7), SX(54); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOH(7)=SX(54) 1.000e-01 0.000 0.000 STICK
90. X(1) + X(1) + CH3OH(8) ⇔ OH*(12) + CH3X(55) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(31.2515,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 31.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.37
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = 17.75
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), OH*(12); CH3OH(8), CH3X(55); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 31.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH3OH(8)=OH*(12)+CH3X(55) 1.600e-02 0.000 7.469 STICK
92. X(1) + X(1) + CH3OH(8) ⇔ H*(10) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.60
S298 (cal/mol*K) = -39.93
G298 (kcal/mol) = 1.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), CH3OX(47); CH3OH(8), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OH(8)=H*(10)+CH3OX(47) 4.800e-02 0.000 0.000 STICK
93. X(1) + X(1) + HCOOCH3(9) ⇔ SX(56) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(56); X(1), SX(56); HCOOCH3(9), SX(56); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOCH3(9)=SX(56) 1.000e-01 0.000 0.000 STICK
94. X(1) + X(1) + HCOOCH3(9) ⇔ HCOO*(17) + CH3X(55) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(66.1373,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 66.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.77
S298 (cal/mol*K) = -27.94
G298 (kcal/mol) = 25.09
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), HCOO*(17); HCOOCH3(9), CH3X(55); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 66.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=HCOO*(17)+CH3X(55) 1.600e-02 0.000 15.807 STICK
96. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(52.0904,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.11
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(57); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(57) 4.800e-02 0.000 12.450 STICK
97. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(58) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(65.1251,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.72
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(58); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(58) 1.600e-02 0.000 15.565 STICK
98. X(1) + HCOOCH3(9) ⇔ SX(59) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(15.28,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(59); HCOOCH3(9), SX(59); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOCH3(9)=SX(59) 1.000e-12 0.000 3.652 STICK
111. X(1) + COOH*(18) ⇔ HOCOX(62) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+13.9+15.1+15.7
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(65.2149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 15.59
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = 19.52
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), HOCOX(62); COOH*(18), HOCOX(62); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+COOH*(18)=HOCOX(62) 4.270000e+19 0.549 15.587
112. X(1) + HCOOH*(19) ⇔ O*(11) + CH2OX(63) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(57.6514,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 35 HCOOH* + X_4 <=> HCOH* + O* in Surface_Dissociation_Double_vdW/training This reaction matched rate rule [OC;VacantSite] family: Surface_Dissociation_Double_vdW metal: None""")
H298 (kcal/mol) = 27.05
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = 29.72
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: HCOOH*(19), O*(11); HCOOH*(19), CH2OX(63); ! Matched reaction 35 HCOOH* + X_4 <=> HCOH* + O* in Surface_Dissociation_Double_vdW/training ! This reaction matched rate rule [OC;VacantSite] ! family: Surface_Dissociation_Double_vdW ! metal: None X(1)+HCOOH*(19)=O*(11)+CH2OX(63) 1.641000e+20 0.000 57.651
118. X(1) + HCOOH*(19) ⇔ SX(54) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.3+15.3+15.3
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -20.07
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = -16.26
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: X(1), SX(54); HCOOH*(19), SX(54); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate X(1)+HCOOH*(19)=SX(54) 2.000000e+19 0.000 0.000
119. X(1) + CH2O*(20) ⇔ O*(11) + CH2X(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(20), O*(11); CH2O*(20), CH2X(64); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+CH2O*(20)=O*(11)+CH2X(64) 1.641000e+20 0.000 57.651
124. X(1) + CH3O*(21) ⇔ O*(11) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 0.60
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O*(21), O*(11); CH3O*(21), CH3X(55); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3O*(21)=O*(11)+CH3X(55) 8.733000e+20 0.000 10.838
127. X(1) + CH3O2*(22) ⇔ O*(11) + CH3OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(46.3517,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 36 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training This reaction matched rate rule [O-C;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = -15.82
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O2*(22), O*(11); CH3O2*(22), CH3OX(47); ! Matched reaction 36 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training ! This reaction matched rate rule [O-C;VacantSite] ! family: Surface_Dissociation ! metal: None X(1)+CH3O2*(22)=O*(11)+CH3OX(47) 1.864000e+22 0.000 46.352
128. X(1) + CH3OH*(23) ⇔ OH*(12) + CH3X(55) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 19.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OH*(23), OH*(12); CH3OH*(23), CH3X(55); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+CH3OH*(23)=OH*(12)+CH3X(55) 3.562000e+21 0.000 37.589
130. H*(10) + CH3OX(47) ⇔ X(1) + CH3OH*(23) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+9.2+12.0+13.3
SurfaceArrhenius(A=(2.783e+17,'m^2/(mol*s)'), n=0, Ea=(37.5887,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None""")
H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = -3.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(47), CH3OH*(23); H*(10), CH3OH*(23); ! Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None H*(10)+CH3OX(47)=X(1)+CH3OH*(23) 2.783000e+21 0.000 37.589 DUPLICATE
131. H*(10) + CH3OX(47) ⇔ X(1) + CH3OH*(23) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+9.2+12.0+13.3
SurfaceArrhenius(A=(2.783e+17,'m^2/(mol*s)'), n=0, Ea=(37.5887,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation_vdW metal: None""")
H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = -3.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H*(10), CH3OH*(23); CH3OX(47), CH3OH*(23); ! Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None H*(10)+CH3OX(47)=X(1)+CH3OH*(23) 2.783000e+21 0.000 37.589 DUPLICATE
133. H(24) + HCO(34) ⇔ H2(2) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(24), H2(2); HCO(34), CO(3); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(24)+HCO(34)=H2(2)+CO(3) 9.030000e+13 0.000 0.000
136. H(24) + HOCO(37) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); HOCO(37), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(24)+HOCO(37)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
137. H(24) + CHO2(36) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(24)+CHO2(36)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
138. H(24) + CH2OH(41) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); CH2OH(41), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(24)+CH2OH(41)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
139. H(24) + CH3O(40) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(24)+CH3O(40)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
140. H(24) + CH3O2(65) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); CH3O2(65), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+CH3O2(65)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
141. H(24) + HOCH2O(48) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+HOCH2O(48)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
142. H(24) + C2H5O2(66) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); C2H5O2(66), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(24)+C2H5O2(66)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
143. H(24) + C2H5O2(67) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+C2H5O2(67)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
144. OH(27) + HCO(34) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(27), H2O(5); HCO(34), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(27)+HCO(34)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
145. HCO(34) + HCO(34) ⇔ CO(3) + CH2O(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(34), CH2O(6); HCO(34), CO(3); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(34)+HCO(34)=CO(3)+CH2O(6) 1.800000e+13 0.000 0.000
146. CO(3) + HCOOH(7) ⇔ C2H2O3(68) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(68); CO(3), C2H2O3(68); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(68) 1.270000e-01 3.700 53.360
147. HCO(34) + CHO2(36) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(36), HCOOH(7); HCO(34), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(34)+CHO2(36)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
148. HCO(34) + HOCO(37) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(34)+HOCO(37)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
149. C2H2O3(69) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(69), CO(3); C2H2O3(69), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(69)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
150. C2H2O3(70) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(70), CO(3); C2H2O3(70), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(70)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
151. CO(3) + CH3OH(8) ⇔ C2H4O2(71) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(71); CO(3), C2H4O2(71); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(71) 2.742000e+05 2.530 85.500
152. HCO(34) + CH3O(40) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(40), CH3OH(8); HCO(34), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(34)+CH3O(40)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
153. HCO(34) + CH2OH(41) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(34)+CH2OH(41)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
154. CO(3) + HCOOCH3(9) ⇔ C3H4O3(72) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(72); CO(3), C3H4O3(72); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(72) 2.742000e+05 2.530 85.500
155. HCO(34) + C2H3O2(45) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); HCO(34), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(34)+C2H3O2(45)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
156. HCO(34) + CH3OCO(46) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(34)+CH3OCO(46)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
157. C2O4(73) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(73), CO2(4); C2O4(73), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(73)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
158. C2O4(74) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(74), CO2(4); C2O4(74), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(74)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
159. C2O4(75) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(75), CO2(4); C2O4(75), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(75)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
160. OH(27) + HOCO(37) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); HOCO(37), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(27)+HOCO(37)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
161. OH(27) + CHO2(36) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(27)+CHO2(36)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
162. C2H2O3(76) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(76), CH2O(6); C2H2O3(76), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(76)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
163. C2H2O3(77) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(77), CH2O(6); C2H2O3(77), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(77)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
164. C2H2O3(78) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(78), CH2O(6); C2H2O3(78), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(78)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
165. C2H2O3(79) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(79), CH2O(6); C2H2O3(79), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(79)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
166. HCO(34) + HOCO(37) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(34), CH2O(6); HOCO(37), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(34)+HOCO(37)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
167. HCO(34) + CHO2(36) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(34)+CHO2(36)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
168. C2H2O4(80) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(80), HCOOH(7); C2H2O4(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(80)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
169. C2H2O4(81) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(81), HCOOH(7); C2H2O4(81), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(81)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
170. C2H2O4(82) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(82), HCOOH(7); C2H2O4(82), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(82)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
171. C2H2O4(83) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -150.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(83), HCOOH(7); C2H2O4(83), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(83)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
172. HOCO(37) + HOCO(37) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOH(7); HOCO(37), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(37)+HOCO(37)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
173. HOCO(37) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(37)+CHO2(36)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
174. HOCO(37) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(37)+CHO2(36)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
175. CHO2(36) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+CHO2(36)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
176. C2H2O4(84) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.6+8.3+9.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(115.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -36.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -46.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(84), CO2(4); C2H2O4(84), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C2H2O4(84)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 27.552
177. C2H2O4(85) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(85), CO2(4); C2H2O4(85), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O4(85)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
178. CO2(4) + CH3OH(8) ⇔ C2H4O3(86) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(86); CO2(4), C2H4O3(86); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(86) 6.540000e+04 2.560 76.600
179. CO2(4) + CH3OH(8) ⇔ C2H4O3(87) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(87); CO2(4), C2H4O3(87); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(87) 6.540000e+04 2.560 76.600
180. HOCO(37) + CH2OH(41) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); HOCO(37), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+CH2OH(41)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
181. HOCO(37) + CH3O(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+CH3O(40)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
182. CHO2(36) + CH2OH(41) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+CH2OH(41)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
183. CHO2(36) + CH3O(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+CH3O(40)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
184. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(88) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(88); CO2(4), C3H4O4(88); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(88) 6.540000e+04 2.560 76.600
185. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(89) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(89); CO2(4), C3H4O4(89); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(89) 6.540000e+04 2.560 76.600
186. C3H4O4(90) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(90), HCOOCH3(9); C3H4O4(90), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(90)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
187. C3H4O4(91) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(91), HCOOCH3(9); C3H4O4(91), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(91)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
188. C3H4O4(92) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(92), HCOOCH3(9); C3H4O4(92), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(92)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
189. C3H4O4(93) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -151.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(93), HCOOCH3(9); C3H4O4(93), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(93)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
190. HOCO(37) + C2H3O2(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); HOCO(37), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+C2H3O2(45)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
191. HOCO(37) + CH3OCO(46) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(37)+CH3OCO(46)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
192. CHO2(36) + C2H3O2(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+C2H3O2(45)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
193. CHO2(36) + CH3OCO(46) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(36)+CH3OCO(46)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
194. OH*(12) + CO2(4) ⇔ CHO3X(94) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.14
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 16.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(94); OH*(12), CHO3X(94); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(94) 1.000e-01 0.000 17.462 STICK
195. OH*(12) + CO2(4) ⇔ CHO3X(95) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(351.723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 84.06
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 91.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(95); OH*(12), CHO3X(95); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(95) 1.000e-01 0.000 84.064 STICK
196. CO2(4) + HCO*(16) ⇔ C2HO3X(96) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(197.861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 47.29
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 55.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(96); HCO*(16), C2HO3X(96); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=C2HO3X(96) 1.000e-01 0.000 47.290 STICK
197. CO2(4) + HCO*(16) ⇔ C2HO3X(97) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.70
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 47.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(97); HCO*(16), C2HO3X(97); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=C2HO3X(97) 1.000e-01 0.000 40.987 STICK
198. CO2(4) + HCOO*(17) ⇔ C2HO4X(98) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -27.84
G298 (kcal/mol) = 22.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(98); HCOO*(17), C2HO4X(98); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCOO*(17)=C2HO4X(98) 1.000e-01 0.000 17.462 STICK
199. CO2(4) + HCOO*(17) ⇔ C2HO4X(99) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(147.205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 139.8 to 147.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.42
S298 (cal/mol*K) = -34.58
G298 (kcal/mol) = 43.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(99); HCOO*(17), C2HO4X(99); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 139.8 to 147.2 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=C2HO4X(99) 1.000e-01 0.000 35.183 STICK
200. CO2(4) + COOH*(18) ⇔ SX(100) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(76.0718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 74.4 to 76.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.78
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = 27.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(100); COOH*(18), SX(100); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 74.4 to 76.1 kJ/mol to match endothermicity of reaction. CO2(4)+COOH*(18)=SX(100) 1.000e-01 0.000 18.182 STICK
201. CO2(4) + COOH*(18) ⇔ SX(101) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.40
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = 24.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(101); COOH*(18), SX(101); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(101) 1.000e-01 0.000 17.462 STICK
202. CO2(4) + CH3O*(21) ⇔ SX(102) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 21.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(102); CH3O*(21), SX(102); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(21)=SX(102) 1.000e-01 0.000 17.462 STICK
203. CO2(4) + CH3O*(21) ⇔ SX(103) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(271.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.45
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 72.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(103); CH3O*(21), SX(103); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(21)=SX(103) 1.000e-01 0.000 64.874 STICK
204. CO2(4) + CH3O2*(22) ⇔ SX(104) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(104); CH3O2*(22), SX(104); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(22)=SX(104) 1.000e-01 0.000 17.462 STICK
205. CO2(4) + CH3O2*(22) ⇔ SX(105) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(240.788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.44
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 66.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(105); CH3O2*(22), SX(105); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(22)=SX(105) 1.000e-01 0.000 57.550 STICK
206. OH(27) + CH2OH(41) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); CH2OH(41), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(27)+CH2OH(41)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
207. OH(27) + CH3O(40) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(27)+CH3O(40)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
208. OH(27) + CH3O2(65) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); CH3O2(65), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+CH3O2(65)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
209. OH(27) + HOCH2O(48) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+HOCH2O(48)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
210. OH(27) + C2H5O2(66) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); C2H5O2(66), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(27)+C2H5O2(66)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
211. OH(27) + C2H5O2(67) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+C2H5O2(67)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
212. S(106) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(106), CH2O(6); S(106), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(106)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
213. C2H4O2(43) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(43), CH2O(6); C2H4O2(43), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(43)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
214. S(107) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(107), CH2O(6); S(107), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(107)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
215. CH2O(6) + CH2O(6) ⇔ S(108) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(108); CH2O(6), S(108); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(108) 1.159500e-01 3.416 77.107
216. CH2O(6) + CH2O(6) ⇔ S(109) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(109); CH2O(6), S(109); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(109) 1.159500e-01 3.416 77.107
217. HCO(34) + CH2OH(41) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(34), CH2O(6); CH2OH(41), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(34)+CH2OH(41)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
218. HCO(34) + CH3O(40) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(34)+CH3O(40)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
219. S(110) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(110), HCOOH(7); S(110), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(110)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
220. S(111) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(111), HCOOH(7); S(111), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(111)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
221. S(112) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(112), HCOOH(7); S(112), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(112)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
222. S(113) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(113), HCOOH(7); S(113), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(113)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
223. CH2O(6) + HCOOH(7) ⇔ S(114) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(114); CH2O(6), S(114); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(114) 2.319000e-01 3.416 77.107
224. CH2O(6) + HCOOH(7) ⇔ S(115) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 31.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(115); CH2O(6), S(115); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(115) 2.319000e-01 3.416 77.107
225. HCO(34) + CH3O2(65) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(34), HCOOH(7); CH3O2(65), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+CH3O2(65)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
226. HCO(34) + HOCH2O(48) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+HOCH2O(48)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
227. HOCO(37) + CH2OH(41) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(37)+CH2OH(41)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
228. CHO2(36) + CH2OH(41) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+CH2OH(41)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
229. HOCO(37) + CH3O(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(37)+CH3O(40)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
230. CHO2(36) + CH3O(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(36)+CH3O(40)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
231. S(116) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -38.07
! Template reaction: Retroene ! Flux pairs: S(116), CH2O(6); S(116), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(116)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 31.299
232. C2H4O3(86) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(86), CH2O(6); C2H4O3(86), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H4O3(86)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
233. CH2OH(41) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); CH2OH(41), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(41)+CH2OH(41)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
234. CH3O(40) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(40)+CH2OH(41)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
235. CH3O(40) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(40)+CH2OH(41)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
236. CH3O(40) + CH3O(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+CH3O(40)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
237. S(117) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(117), HCOOCH3(9); S(117), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(117)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
238. S(118) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(118), HCOOCH3(9); S(118), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(118)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
239. S(119) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(119), HCOOCH3(9); S(119), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(119)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
240. S(120) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(120), HCOOCH3(9); S(120), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(120)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
241. CH2O(6) + HCOOCH3(9) ⇔ S(121) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(121); CH2O(6), S(121); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(121) 2.319000e-01 3.416 77.107
242. CH2O(6) + HCOOCH3(9) ⇔ S(122) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -43.34
G298 (kcal/mol) = 32.70
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(122); CH2O(6), S(122); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(122) 2.319000e-01 3.416 77.107
243. HCO(34) + C2H5O2(66) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(34), HCOOCH3(9); C2H5O2(66), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(34)+C2H5O2(66)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
244. HCO(34) + C2H5O2(67) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+C2H5O2(67)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
245. CH2OH(41) + C2H3O2(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(41)+C2H3O2(45)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
246. CH2OH(41) + CH3OCO(46) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(41)+CH3OCO(46)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
247. CH3O(40) + C2H3O2(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+C2H3O2(45)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
248. CH3O(40) + CH3OCO(46) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+CH3OCO(46)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
249. H*(10) + CH2O(6) ⇔ CH3OX(47) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -27.48
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = -16.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3OX(47); H*(10), CH3OX(47); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+CH2O(6)=CH3OX(47) 5.000e-02 0.000 17.462 STICK
250. OH*(12) + CH2O(6) ⇔ CH3O2X(49) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.50
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 63.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(49); OH*(12), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(49) 5.000e-02 0.000 55.293 STICK
251. HCO*(16) + CH2O(6) ⇔ SX(123) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.64
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 36.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(123); HCO*(16), SX(123); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O(6)=SX(123) 5.000e-02 0.000 24.884 STICK
252. HCO*(16) + CH2O(6) ⇔ SX(57) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.94
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 9.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(57); HCO*(16), SX(57); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(57) 5.000e-02 0.000 17.462 STICK
253. HCOO*(17) + CH2O(6) ⇔ SX(124) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.89
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -8.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(124); HCOO*(17), SX(124); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(124) 5.000e-02 0.000 17.462 STICK
254. HCOO*(17) + CH2O(6) ⇔ SX(125) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.152,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 96.6 to 104.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.09
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = 34.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(125); HCOO*(17), SX(125); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 96.6 to 104.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O(6)=SX(125) 5.000e-02 0.000 24.893 STICK
255. COOH*(18) + CH2O(6) ⇔ SX(126) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.96
S298 (cal/mol*K) = -41.89
G298 (kcal/mol) = 8.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(126); COOH*(18), SX(126); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(126) 5.000e-02 0.000 17.462 STICK
256. COOH*(18) + CH2O(6) ⇔ SX(127) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.69
S298 (cal/mol*K) = -45.73
G298 (kcal/mol) = -12.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(127); COOH*(18), SX(127); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(127) 5.000e-02 0.000 17.462 STICK
257. CH2O(6) + CH3O*(21) ⇔ SX(128) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.66
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = 2.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(128); CH3O*(21), SX(128); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(21)=SX(128) 5.000e-02 0.000 17.462 STICK
258. CH2O(6) + CH3O*(21) ⇔ SX(129) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(237.898,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.28
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 65.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(129); CH3O*(21), SX(129); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(21)=SX(129) 5.000e-02 0.000 56.859 STICK
259. CH2O(6) + CH3O2*(22) ⇔ SX(130) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(130); CH3O2*(22), SX(130); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(22)=SX(130) 5.000e-02 0.000 17.462 STICK
260. CH2O(6) + CH3O2*(22) ⇔ SX(131) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(197.735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.11
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 57.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(131); CH3O2*(22), SX(131); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(22)=SX(131) 5.000e-02 0.000 47.260 STICK
261. S(132) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(132), HCOOH(7); S(132), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(132)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
262. S(133) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(133), HCOOH(7); S(133), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(133)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
263. S(134) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(134), HCOOH(7); S(134), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(134)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
264. HCOOH(7) + HCOOH(7) ⇔ S(135) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.6-8.7-5.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(362.647,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(135); HCOOH(7), S(135); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(135) 1.159500e-01 3.416 86.675
265. HCOOH(7) + HCOOH(7) ⇔ S(136) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 38.54
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = 49.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(136); HCOOH(7), S(136); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOH(7)=S(136) 1.159500e-01 3.416 77.107
266. HOCO(37) + CH3O2(65) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOH(7); CH3O2(65), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+CH3O2(65)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
267. HOCO(37) + HOCH2O(48) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+HOCH2O(48)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
268. CHO2(36) + CH3O2(65) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+CH3O2(65)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
269. CHO2(36) + HOCH2O(48) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+HOCH2O(48)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
270. S(137) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -57.23
! Template reaction: Retroene ! Flux pairs: S(137), HCOOH(7); S(137), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(137)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 24.112
271. S(138) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(138), HCOOH(7); S(138), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(138)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
272. CH2OH(41) + CH3O2(65) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); CH3O2(65), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+CH3O2(65)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
273. CH3O(40) + CH3O2(65) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+CH3O2(65)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
274. CH2OH(41) + HOCH2O(48) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+HOCH2O(48)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
275. CH3O(40) + HOCH2O(48) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+HOCH2O(48)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
276. S(139) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(139), HCOOCH3(9); S(139), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(139)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
277. S(140) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(140), HCOOCH3(9); S(140), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(140)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
278. S(141) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(141), HCOOCH3(9); S(141), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(141)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
279. S(142) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(142), HCOOCH3(9); S(142), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(142)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
280. HCOOH(7) + HCOOCH3(9) ⇔ S(143) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.5-8.5-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(365.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(143); HCOOH(7), S(143); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(143) 2.319000e-01 3.416 87.394
281. HCOOH(7) + HCOOCH3(9) ⇔ S(144) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 39.35
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 50.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(144); HCOOH(7), S(144); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOCH3(9)=S(144) 2.319000e-01 3.416 77.107
282. HOCO(37) + C2H5O2(66) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOCH3(9); C2H5O2(66), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(37)+C2H5O2(66)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
283. HOCO(37) + C2H5O2(67) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+C2H5O2(67)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
284. CHO2(36) + C2H5O2(66) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+C2H5O2(66)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
285. CHO2(36) + C2H5O2(67) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+C2H5O2(67)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
286. CH3O2(65) + C2H3O2(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(65)+C2H3O2(45)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
287. CH3O2(65) + CH3OCO(46) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(65)+CH3OCO(46)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
288. HOCH2O(48) + C2H3O2(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(48)+C2H3O2(45)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
289. HOCH2O(48) + CH3OCO(46) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(48)+CH3OCO(46)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
290. S(145) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.6903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -58.64
! Template reaction: Retroene ! Flux pairs: S(145), HCOOCH3(9); S(145), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(145)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 23.827
291. S(146) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(146), HCOOCH3(9); S(146), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(146)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
292. H*(10) + HCOOH(7) ⇔ CH3O2X(50) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.21
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = 24.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), CH3O2X(50); H*(10), CH3O2X(50); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOH(7)=CH3O2X(50) 5.000e-02 0.000 17.462 STICK
293. OH*(12) + HCOOH(7) ⇔ SX(147) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.27
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 14.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(147); OH*(12), SX(147); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(147) 5.000e-02 0.000 17.462 STICK
294. OH*(12) + HCOOH(7) ⇔ SX(148) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(304.292,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 80.08
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(148); OH*(12), SX(148); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(148) 5.000e-02 0.000 72.728 STICK
295. HCO*(16) + HCOOH(7) ⇔ SX(149) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(110.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 34.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(149); HCO*(16), SX(149); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(149) 5.000e-02 0.000 26.460 STICK
296. HCO*(16) + HCOOH(7) ⇔ SX(150) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.5615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.28
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 26.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(150); HCO*(16), SX(150); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(150) 5.000e-02 0.000 17.582 STICK
297. HCOO*(17) + HCOOH(7) ⇔ SX(151) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -30.72
G298 (kcal/mol) = 8.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(151); HCOO*(17), SX(151); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOH(7)=SX(151) 5.000e-02 0.000 17.462 STICK
298. HCOO*(17) + HCOOH(7) ⇔ SX(152) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(177.026,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 172.2 to 177.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.15
S298 (cal/mol*K) = -34.40
G298 (kcal/mol) = 51.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(152); HCOO*(17), SX(152); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 172.2 to 177.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(152) 5.000e-02 0.000 42.310 STICK
299. COOH*(18) + HCOOH(7) ⇔ SX(153) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.87
S298 (cal/mol*K) = -30.76
G298 (kcal/mol) = 4.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(153); COOH*(18), SX(153); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(153) 5.000e-02 0.000 17.462 STICK
300. COOH*(18) + HCOOH(7) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = 3.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); COOH*(18), SX(154); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(154) 5.000e-02 0.000 17.462 STICK
301. HCOOH(7) + CH3O*(21) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.74
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 20.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(155); CH3O*(21), SX(155); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(155) 5.000e-02 0.000 17.462 STICK
302. HCOOH(7) + CH3O*(21) ⇔ SX(156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(301.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.18
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 79.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(156); CH3O*(21), SX(156); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(156) 5.000e-02 0.000 72.177 STICK
303. HCOOH(7) + CH3O2*(22) ⇔ SX(157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(157); CH3O2*(22), SX(157); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(22)=SX(157) 5.000e-02 0.000 17.462 STICK
304. HCOOH(7) + CH3O2*(22) ⇔ SX(158) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(270.609,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.17
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 74.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(158); CH3O2*(22), SX(158); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(22)=SX(158) 5.000e-02 0.000 64.677 STICK
305. CH2OH(41) + C2H5O2(66) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); C2H5O2(66), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(41)+C2H5O2(66)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
306. CH2OH(41) + C2H5O2(67) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+C2H5O2(67)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
307. CH3O(40) + C2H5O2(66) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(40)+C2H5O2(66)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
308. CH3O(40) + C2H5O2(67) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+C2H5O2(67)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
309. S(159) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(159), HCOOCH3(9); S(159), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(159)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
310. S(160) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(160), HCOOCH3(9); S(160), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(160)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
311. S(161) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(161), HCOOCH3(9); S(161), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(161)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
312. HCOOCH3(9) + HCOOCH3(9) ⇔ S(162) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.9-8.9-5.3
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(368.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(162); HCOOCH3(9), S(162); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(162) 1.159500e-01 3.416 88.113
313. HCOOCH3(9) + HCOOCH3(9) ⇔ S(163) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.16
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 52.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(163); HCOOCH3(9), S(163); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+HCOOCH3(9)=S(163) 1.159500e-01 3.416 77.107
314. C2H3O2(45) + C2H5O2(66) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); C2H5O2(66), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(45)+C2H5O2(66)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
315. C2H3O2(45) + C2H5O2(67) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(45)+C2H5O2(67)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
316. CH3OCO(46) + C2H5O2(66) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(46)+C2H5O2(66)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
317. CH3OCO(46) + C2H5O2(67) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(46)+C2H5O2(67)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
318. H*(10) + HCOOCH3(9) ⇔ SX(128) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.53
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 22.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(128); H*(10), SX(128); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(128) 5.000e-02 0.000 17.462 STICK
319. H*(10) + HCOOCH3(9) ⇔ SX(164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 23.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(164); H*(10), SX(164); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(164) 5.000e-02 0.000 17.462 STICK
320. OH*(12) + HCOOCH3(9) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 15.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(155); OH*(12), SX(155); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(155) 5.000e-02 0.000 17.462 STICK
321. OH*(12) + HCOOCH3(9) ⇔ SX(165) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(299.287,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 71.53
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 80.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(165); OH*(12), SX(165); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(165) 5.000e-02 0.000 71.531 STICK
322. HCO*(16) + HCOOCH3(9) ⇔ SX(166) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(113.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.17
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 35.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(166); HCO*(16), SX(166); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(166) 5.000e-02 0.000 27.180 STICK
323. HCO*(16) + HCOOCH3(9) ⇔ SX(167) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.5713,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.09
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 27.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(167); HCO*(16), SX(167); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(167) 5.000e-02 0.000 18.301 STICK
324. HCOO*(17) + HCOOCH3(9) ⇔ SX(168) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.49
S298 (cal/mol*K) = -32.70
G298 (kcal/mol) = 10.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(168); HCOO*(17), SX(168); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(168) 5.000e-02 0.000 17.462 STICK
325. HCOO*(17) + HCOOCH3(9) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(180.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 175.6 to 180.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.96
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = 52.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(169); HCOO*(17), SX(169); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 175.6 to 180.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOCH3(9)=SX(169) 5.000e-02 0.000 43.030 STICK
326. COOH*(18) + HCOOCH3(9) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = 5.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(170); COOH*(18), SX(170); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(170) 5.000e-02 0.000 17.462 STICK
327. COOH*(18) + HCOOCH3(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = 5.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(171); COOH*(18), SX(171); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(171) 5.000e-02 0.000 17.462 STICK
328. CH3O*(21) + HCOOCH3(9) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.55
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 22.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(172); CH3O*(21), SX(172); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(172) 5.000e-02 0.000 17.462 STICK
329. CH3O*(21) + HCOOCH3(9) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(305.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.99
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 81.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(173); CH3O*(21), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(173) 5.000e-02 0.000 72.988 STICK
330. CH3O2*(22) + HCOOCH3(9) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(174); CH3O2*(22), SX(174); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(22)+HCOOCH3(9)=SX(174) 5.000e-02 0.000 17.462 STICK
331. CH3O2*(22) + HCOOCH3(9) ⇔ SX(175) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(273.619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.98
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 75.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(175); CH3O2*(22), SX(175); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction. CH3O2*(22)+HCOOCH3(9)=SX(175) 5.000e-02 0.000 65.397 STICK
336. H*(10) + CO*(14) ⇔ X(1) + CHOX(176) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(52.1168,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 27 CO* + H* <=> COH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*=C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 22.05
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = 22.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CHOX(176); CO*(14), CHOX(176); ! Matched reaction 27 CO* + H* <=> COH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*=C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None H*(10)+CO*(14)=X(1)+CHOX(176) 3.799000e+21 0.000 52.117
338. H*(10) + HCO*(16) ⇔ X(1) + CH2OX(63) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.9+14.4+15.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(20.9851,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*-C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 17.58
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CH2OX(63); HCO*(16), CH2OX(63); ! Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*-C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None H*(10)+HCO*(16)=X(1)+CH2OX(63) 3.048000e+21 0.000 20.985
346. H*(10) + COOH*(18) ⇔ X(1) + SX(177) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.9+12.2+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(134.152,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 32.06
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = 34.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(177); COOH*(18), SX(177); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(177) 7.620000e+20 0.000 32.063
350. H*(10) + HCOOH*(19) ⇔ X(1) + CH3O2X(50) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+14.7+16.3+17.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(92.8266,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 31 used for 2R-C=O;H* Exact match found for rate rule [2R-C=O;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.19
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = 20.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3O2X(50); HCOOH*(19), CH3O2X(50); ! From training reaction 31 used for 2R-C=O;H* ! Exact match found for rate rule [2R-C=O;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+HCOOH*(19)=X(1)+CH3O2X(50) 3.234000e+23 0.000 22.186
351. H*(10) + CH2O*(20) ⇔ X(1) + CH3OX(47) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(18.9096,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 31 CH2O_2* + H* <=> CH2OH* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [2R-C=O;H*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = -17.36
G298 (kcal/mol) = -9.82
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3OX(47); CH2O*(20), CH3OX(47); ! Matched reaction 31 CH2O_2* + H* <=> CH2OH* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [2R-C=O;H*] ! family: Surface_Addition_Single_vdW ! metal: None H*(10)+CH2O*(20)=X(1)+CH3OX(47) 3.234000e+23 0.000 18.910
352. O*(11) + CH4X(178) ⇔ H*(10) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+11.6+13.8+15.0
SurfaceArrhenius(A=(9.74482e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.69
S298 (cal/mol*K) = -23.64
G298 (kcal/mol) = 24.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW O*(11)+CH4X(178)=H*(10)+CH3O*(21) 9.744821e+19 0.640 28.743
357. X(1) + X(1) + CH4O2(179) ⇔ H*(10) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(42.3492,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 19.49
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(179), H*(10); CH4O2(179), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4O2(179)=H*(10)+CH3O2*(22) 1.600e-02 0.000 10.122 STICK
358. X(1) + SX(180) ⇔ H*(10) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.43
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 19.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(180), CH3O2*(22); SX(180), H*(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(180)=H*(10)+CH3O2*(22) 3.562000e+21 0.000 37.589 DUPLICATE
359. X(1) + SX(180) ⇔ H*(10) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+12.9+13.8+14.3
SurfaceArrhenius(A=(4.879e+15,'m^2/(mol*s)'), n=0, Ea=(53.6911,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW Ea raised from 52.0 to 53.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.43
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 19.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(180), H*(10); SX(180), CH3O2*(22); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW ! Ea raised from 52.0 to 53.7 kJ/mol to match endothermicity of reaction. X(1)+SX(180)=H*(10)+CH3O2*(22) 4.879000e+19 0.000 12.832 DUPLICATE
362. O2X2(181) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -49.19
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -48.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(181), O*(11); O2X2(181), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(181)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
363. X(1) + O2X(182) ⇔ O*(11) + O*(11) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -114.43
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -108.53
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2X(182), O*(11); O2X(182), O*(11); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+O2X(182)=O*(11)+O*(11) 3.282000e+20 0.000 57.651
364. X(1) + HO2X(183) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.09
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(183), OH*(12); HO2X(183), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(183)=O*(11)+OH*(12) 2.551045e+21 0.000 24.790
366. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6+2.6+7.7+10.3
SurfaceArrhenius(A=(4.87241e+15,'m^2/(mol*s)'), n=0.639876, Ea=(287.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.72
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 70.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(183) 4.872411e+19 0.640 68.722
370. X(1) + CHO3X(184) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.38
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -88.60
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(184), HCOO*(17); CHO3X(184), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(184)=O*(11)+HCOO*(17) 2.551045e+21 0.000 24.790
371. HO2X(183) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.36
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -39.31
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(183), COOH*(18); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(183)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
373. X(1) + CHO3X(94) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.5+15.3+15.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(47.4788,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 11.35
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = 11.54
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(94), COOH*(18); CHO3X(94), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(94)=O*(11)+COOH*(18) 8.733000e+20 0.000 11.348
376. O*(11) + HCOOH*(19) ⇔ HO2X(183) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+6.1+10.6+12.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(263.535,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 62.99
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = 61.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=HO2X(183)+HCO*(16) 1.405000e+24 -0.101 62.986
378. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(94) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.0+13.2+14.4
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.02
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = 8.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(94) 2.436205e+19 0.640 28.743
379. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(184) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.3+1.0+5.2
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(470.694,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 112.50
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 112.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(184) 2.436205e+19 0.640 112.499
382. X(1) + SX(185) ⇔ O*(11) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -89.73
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -87.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(185), CH3O*(21); SX(185), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(185)=O*(11)+CH3O*(21) 2.551045e+21 0.000 24.790
383. HO2X(183) + CH2O*(20) ⇔ O*(11) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -49.47
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -44.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HO2X(183)+CH2O*(20)=O*(11)+CH3O2*(22) 1.814000e+20 0.000 9.685
385. X(1) + SX(186) ⇔ O*(11) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -83.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(186), CH3O2*(22); SX(186), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(186)=O*(11)+CH3O2*(22) 2.551045e+21 0.000 24.790
388. O*(11) + CH3OH*(23) ⇔ HO2X(183) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.9+9.9+12.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(285.197,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.16
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=HO2X(183)+CH3X(55) 1.405000e+24 -0.101 68.164
389. O*(11) + CH3OH*(23) ⇔ OH*(12) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.52
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = 5.43
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=OH*(12)+CH3OX(47) 4.215000e+24 -0.101 22.156
390. O*(11) + CH3OH*(23) ⇔ H*(10) + SX(185) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.1-5.3+2.3+6.2
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(433.089,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 103.51
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 104.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=H*(10)+SX(185) 2.436205e+19 0.640 103.511
391. X(1) + X(1) + H2O2(31) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -39.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(31), OH*(12); H2O2(31), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(31)=OH*(12)+OH*(12) 1.600e-02 0.000 0.000 STICK
392. X(1) + H2O2X(187) ⇔ OH*(12) + OH*(12) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.11
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -32.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(187), OH*(12); H2O2X(187), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(187)=OH*(12)+OH*(12) 3.562000e+21 0.000 37.589
393. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(188) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0+0.3+6.1+8.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(330.943,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 330.4 to 330.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.98
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = 80.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(188); CO*(14), CHO2X(188); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 330.4 to 330.9 kJ/mol to match endothermicity of reaction. OH*(12)+CO*(14)=X(1)+CHO2X(188) 3.799000e+21 0.000 79.097
394. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(94) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.4+12.6+13.2
SurfaceArrhenius(A=(9.32788e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(73.2678,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(94); CO2*(15), CHO3X(94); ! Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(94) 9.327880e+19 -0.258 17.511
395. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(95) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5+0.4+5.9+8.7
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(325.003,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 324.7 to 325.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.59
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 78.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(95); CO2*(15), CHO3X(95); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 324.7 to 325.0 kJ/mol to match endothermicity of reaction. OH*(12)+CO2*(15)=X(1)+CHO3X(95) 7.849146e+22 -0.517 77.678
397. OH*(12) + HCO*(16) ⇔ X(1) + SX(189) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-5.3+2.1+5.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(424.551,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.39
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 102.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(189); HCO*(16), SX(189); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(189) 7.620000e+20 0.000 101.470
400. X(1) + X(1) + CH2O3(190) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -42.53
S298 (cal/mol*K) = -31.21
G298 (kcal/mol) = -33.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(190), HCOO*(17); CH2O3(190), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(190)=OH*(12)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
401. X(1) + SX(191) ⇔ OH*(12) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 1.93
G298 (kcal/mol) = -37.13
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(191), HCOO*(17); SX(191), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(191)=OH*(12)+HCOO*(17) 3.562000e+21 0.000 37.589
403. H2O2X(187) + CO*(14) ⇔ OH*(12) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.38
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -24.05
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(187)+CO*(14)=OH*(12)+COOH*(18) 2.073936e+17 0.937 29.088
404. X(1) + X(1) + CH2O3(192) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(126.558,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 126.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.87
S298 (cal/mol*K) = -27.65
G298 (kcal/mol) = 39.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(192), COOH*(18); CH2O3(192), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 126.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(192)=OH*(12)+COOH*(18) 1.600e-02 0.000 30.248 STICK
405. OH*(12) + COOH*(18) ⇔ X(1) + SX(193) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.9-2.5+3.9+7.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(371.457,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 370.6 to 371.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.58
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = 90.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(193); COOH*(18), SX(193); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 370.6 to 371.5 kJ/mol to match endothermicity of reaction. OH*(12)+COOH*(18)=X(1)+SX(193) 7.620000e+20 0.000 88.780
406. X(1) + SX(194) ⇔ OH*(12) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 36.85
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = 35.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(194), COOH*(18); SX(194), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(194)=OH*(12)+COOH*(18) 7.124000e+21 0.000 37.589
408. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(147) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+11.1+12.3+12.9
SurfaceArrhenius(A=(4.66394e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(73.2678,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for O=C;HO* Exact match found for rate rule [O=C;HO*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.25
S298 (cal/mol*K) = 8.91
G298 (kcal/mol) = 10.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(147); HCOOH*(19), SX(147); ! From training reaction 23 used for O=C;HO* ! Exact match found for rate rule [O=C;HO*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(147) 4.663940e+19 -0.258 17.511
409. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(148) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9+2.3+8.0+10.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(329.312,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.71
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = 76.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(148); HCOOH*(19), SX(148); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(148) 3.234000e+23 0.000 78.708
410. OH*(12) + HCOOH*(19) ⇔ O*(11) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+12.2+13.5+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(78.5191,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.77
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 18.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOOH*(19)=O*(11)+CH3O2X(50) 1.814000e+20 0.000 18.767
411. OH*(12) + CH2O*(20) ⇔ X(1) + CH3O2X(49) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+4.9+9.7+12.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(280.552,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.99
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 70.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(49); CH2O*(20), CH3O2X(49); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(20)=X(1)+CH3O2X(49) 3.234000e+23 0.000 67.054
412. OH*(12) + CH2O*(20) ⇔ O*(11) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = -11.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+CH2O*(20)=O*(11)+CH3OX(47) 1.814000e+20 0.000 9.685
415. X(1) + X(1) + CH4O2(195) ⇔ OH*(12) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(195), CH3O*(21); CH4O2(195), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(195)=OH*(12)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
416. X(1) + SX(196) ⇔ OH*(12) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -42.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(196), CH3O*(21); SX(196), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(196)=OH*(12)+CH3O*(21) 3.562000e+21 0.000 37.589
418. O*(11) + SX(180) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(180)=OH*(12)+CH3O2*(22) 4.147706e+17 1.089 40.179 DUPLICATE
419. O*(11) + SX(180) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.3+10.2+11.6
SurfaceArrhenius(A=(8.44854e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(180)=OH*(12)+CH3O2*(22) 8.448535e+14 1.381 35.330 DUPLICATE
420. X(1) + X(1) + CH4O3(197) ⇔ OH*(12) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.49
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -36.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(197), CH3O2*(22); CH4O3(197), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(197)=OH*(12)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
421. X(1) + SX(198) ⇔ OH*(12) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(198), CH3O2*(22); SX(198), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(198)=OH*(12)+CH3O2*(22) 3.562000e+21 0.000 37.589
422. H2O2X(187) + CH2O*(20) ⇔ OH*(12) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;HO-OH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.49
S298 (cal/mol*K) = -21.59
G298 (kcal/mol) = -29.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;HO-OH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(187)+CH2O*(20)=OH*(12)+CH3O2*(22) 1.139463e+14 1.299 34.069
424. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(94) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.30
S298 (cal/mol*K) = -18.63
G298 (kcal/mol) = 25.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(94) 2.278927e+14 1.299 34.069
425. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-6.8+0.5+4.1
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(402.588,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 96.22
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = 101.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(95) 2.278927e+14 1.299 96.221
426. H2O*(13) + HCOOH*(19) ⇔ OH*(12) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+5.0+8.2+9.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(170.762,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.81
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = 42.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=OH*(12)+CH3O2X(50) 1.139463e+14 1.299 40.813
427. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(147) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.88
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=H*(10)+SX(147) 1.139463e+14 1.299 34.069
428. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(148) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-7.3-0.0+3.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(407.248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 97.33
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = 98.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=H*(10)+SX(148) 1.139463e+14 1.299 97.335
429. H2O*(13) + CH2O*(20) ⇔ OH*(12) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.63
S298 (cal/mol*K) = -30.16
G298 (kcal/mol) = 12.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(20)=OH*(12)+CH3OX(47) 1.139463e+14 1.299 34.069
430. H2O*(13) + CH2O*(20) ⇔ H*(10) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-4.8+1.7+5.0
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(358.205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.61
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 93.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(20)=H*(10)+CH3O2X(49) 1.139463e+14 1.299 85.613
431. SX(199) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -106.40
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = -97.24
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(199), CO*(14); SX(199), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(199)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
432. X(1) + C2O2X(200) ⇔ CO*(14) + CO*(14) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -111.69
S298 (cal/mol*K) = -49.67
G298 (kcal/mol) = -96.89
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(200), CO*(14); C2O2X(200), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+C2O2X(200)=CO*(14)+CO*(14) 3.282000e+20 0.000 57.651
433. X(1) + SX(201) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.15
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -40.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(201), HCO*(16); SX(201), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(201)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
434. CO*(14) + HCO*(16) ⇔ X(1) + SX(202) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.3-18.8-6.7-0.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(697.263,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 166.65
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = 178.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(202); CO*(14), SX(202); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(202) 3.799000e+21 0.000 166.650
435. O*(11) + SX(201) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.51
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -28.35
! Template reaction: Surface_Abstraction ! Flux pairs: SX(201), HCOO*(17); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(201)=CO*(14)+HCOO*(17) 3.298000e+21 0.000 0.000
437. X(1) + C2HO3X(97) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.31
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -15.81
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(97), HCOO*(17); C2HO3X(97), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2HO3X(97)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
438. CO*(14) + HCOO*(17) ⇔ X(1) + SX(203) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+5.1+9.2+11.3
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(239.679,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 235.7 to 239.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.32
S298 (cal/mol*K) = 4.69
G298 (kcal/mol) = 54.93
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(203); CO*(14), SX(203); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 235.7 to 239.7 kJ/mol to match endothermicity of reaction. CO*(14)+HCOO*(17)=X(1)+SX(203) 3.799000e+21 0.000 57.285
440. X(1) + SX(204) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -15.25
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -15.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(204), COOH*(18); SX(204), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(204)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
441. CO*(14) + COOH*(18) ⇔ X(1) + SX(205) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.9-17.2-5.6+0.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(665.176,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 158.98
S298 (cal/mol*K) = -21.71
G298 (kcal/mol) = 165.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(205); CO*(14), SX(205); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+COOH*(18)=X(1)+SX(205) 3.799000e+21 0.000 158.981
442. CO*(14) + HCOOH*(19) ⇔ OH*(12) + SX(201) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+3.8+8.0+10.1
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(230.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 55.04
S298 (cal/mol*K) = 3.46
G298 (kcal/mol) = 54.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=OH*(12)+SX(201) 1.036968e+17 0.937 55.045
446. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(204) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+8.0+10.8+12.2
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(149.048,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 35.62
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 34.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=H*(10)+SX(204) 1.036968e+17 0.937 35.623
447. CO*(14) + HCOOH*(19) ⇔ H*(10) + C2HO3X(97) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.5+9.8+11.4
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(178.478,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW Ea raised from 177.5 to 178.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.43
S298 (cal/mol*K) = 10.26
G298 (kcal/mol) = 39.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW ! Ea raised from 177.5 to 178.5 kJ/mol to match endothermicity of reaction. CO*(14)+HCOOH*(19)=H*(10)+C2HO3X(97) 1.036968e+17 0.937 42.657
449. CO*(14) + CH2O*(20) ⇔ H*(10) + SX(201) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.1+10.9+12.4
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(153.537,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 36.70
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 39.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(20)=H*(10)+SX(201) 2.073936e+17 0.937 36.696
450. O*(11) + SX(206) ⇔ CO*(14) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -11.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(206), CH3O*(21); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(206)=CO*(14)+CH3O*(21) 3.298000e+21 0.000 0.000
452. X(1) + SX(58) ⇔ CO*(14) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(58), CH3O*(21); SX(58), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(58)=CO*(14)+CH3O*(21) 1.460000e+24 -0.213 12.978
453. CO*(14) + CH3O*(21) ⇔ X(1) + SX(207) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8+2.4+7.4+10.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(290.92,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 69.53
S298 (cal/mol*K) = 14.29
G298 (kcal/mol) = 65.27
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(207); CO*(14), SX(207); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3O*(21)=X(1)+SX(207) 3.799000e+21 0.000 69.532
454. O*(11) + SX(208) ⇔ CO*(14) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.46
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -14.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(208), CH3O2*(22); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(208)=CO*(14)+CH3O2*(22) 3.298000e+21 0.000 0.000
457. X(1) + SX(209) ⇔ CO*(14) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -9.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(209), CH3O2*(22); SX(209), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(209)=CO*(14)+CH3O2*(22) 1.460000e+24 -0.213 12.978
458. CO*(14) + CH3O2*(22) ⇔ X(1) + SX(210) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5+4.0+8.5+10.8
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(259.596,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 257.4 to 259.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.52
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 59.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(210); CO*(14), SX(210); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 257.4 to 259.6 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2*(22)=X(1)+SX(210) 3.799000e+21 0.000 62.045
459. CO*(14) + CH3OH*(23) ⇔ OH*(12) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+9.2+11.6+12.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(126.24,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.17
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 30.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=OH*(12)+SX(206) 1.036968e+17 0.937 30.172
461. CO*(14) + CH3OH*(23) ⇔ COOH*(18) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+9.3+11.6+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(124.71,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.81
S298 (cal/mol*K) = 3.81
G298 (kcal/mol) = 28.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=COOH*(18)+CH3X(55) 1.036968e+17 0.937 29.806
462. CO*(14) + CH3OH*(23) ⇔ HCO*(16) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.36
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = 5.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=HCO*(16)+CH3OX(47) 3.110904e+17 0.937 29.088
463. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+9.2+11.7+13.0
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(136.369,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.59
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = 33.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(208) 3.110904e+17 0.937 32.593
464. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+8.7+11.3+12.6
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(136.022,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.51
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 32.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(58) 1.036968e+17 0.937 32.510
465. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(96) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+9.2+12.1+13.6
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(171.224,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 170.8 to 171.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.82
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 41.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(96); CO2*(15), C2HO3X(96); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 170.8 to 171.2 kJ/mol to match endothermicity of reaction. CO2*(15)+HCO*(16)=X(1)+C2HO3X(96) 1.243000e+22 0.000 40.923
466. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(97) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(97); CO2*(15), C2HO3X(97); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+C2HO3X(97) 7.849146e+22 -0.517 45.009
467. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(98) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.41
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(98); CO2*(15), C2HO4X(98); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(98) 2.325841e+22 0.000 11.530
468. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(99) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.95
S298 (cal/mol*K) = -12.05
G298 (kcal/mol) = 30.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(99); CO2*(15), C2HO4X(99); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(99) 7.849146e+22 -0.517 45.009
469. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.7+12.6+13.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(112.822,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 109.5 to 112.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.17
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = 29.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 109.5 to 112.8 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(96) 3.628000e+20 0.000 26.965
470. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(97) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+12.0+13.5+14.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(86.6423,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.0 to 86.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.59
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = 21.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.0 to 86.6 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(97) 3.628000e+20 0.000 20.708
471. CO2*(15) + COOH*(18) ⇔ X(1) + SX(100) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.31
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 13.92
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(100); CO2*(15), SX(100); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(100) 1.243000e+22 0.000 20.063
472. CO2*(15) + COOH*(18) ⇔ X(1) + SX(101) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.93
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(101); CO2*(15), SX(101); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(101) 7.849146e+22 -0.517 45.009
473. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(94) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = -5.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(94) 3.628000e+20 0.000 9.685
474. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+2.2+7.0+9.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(275.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 65.86
S298 (cal/mol*K) = -13.36
G298 (kcal/mol) = 69.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(95) 3.628000e+20 0.000 65.857
475. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + C2HO3X(96) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+2.2+6.4+8.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(224.731,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 53.71
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = 55.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=OH*(12)+C2HO3X(96) 1.139463e+14 1.299 53.712
477. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(94) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.56
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = 16.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(94) 1.139463e+14 1.299 34.069
479. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(100) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.68
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = 33.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(100) 1.139463e+14 1.299 34.069
480. CO2*(15) + HCOOH*(19) ⇔ H*(10) + C2HO4X(98) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.53
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 32.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+C2HO4X(98) 1.139463e+14 1.299 34.069
481. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + C2HO3X(97) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+3.6+7.3+9.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(198.312,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 197.2 to 198.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.13
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 47.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 197.2 to 198.3 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=OH*(12)+C2HO3X(97) 1.139463e+14 1.299 47.398
483. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-5.8+1.0+4.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(378.592,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 90.49
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 91.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(95) 1.139463e+14 1.299 90.486
485. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(101) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.30
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = 31.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(101) 1.139463e+14 1.299 34.069
486. CO2*(15) + HCOOH*(19) ⇔ H*(10) + C2HO4X(99) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+2.5+6.5+8.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(219.169,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 213.7 to 219.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.07
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = 54.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 213.7 to 219.2 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+C2HO4X(99) 1.139463e+14 1.299 52.383
488. CO2*(15) + CH2O*(20) ⇔ H*(10) + C2HO3X(96) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.5+9.3+10.8
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(147.96,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.36
S298 (cal/mol*K) = -18.78
G298 (kcal/mol) = 40.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(20)=H*(10)+C2HO3X(96) 2.278927e+14 1.299 35.363
490. CO2*(15) + CH2O*(20) ⇔ H*(10) + C2HO3X(97) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.78
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = 33.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(20)=H*(10)+C2HO3X(97) 2.278927e+14 1.299 34.069
491. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(102) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.28
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 8.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(102); CO2*(15), SX(102); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(102) 2.325841e+22 0.000 11.530
492. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(103) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+4.5+8.7+10.8
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(244.988,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 242.6 to 245.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.98
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = 58.88
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(103); CO2*(15), SX(103); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 242.6 to 245.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(21)=X(1)+SX(103) 7.849146e+22 -0.517 58.554
493. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(211) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.05
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = 5.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(211) 3.628000e+20 0.000 9.685
494. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(58) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.1+13.6+14.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(85.5596,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 83.7 to 85.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.01
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = 21.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 83.7 to 85.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(21)=O*(11)+SX(58) 3.628000e+20 0.000 20.449
495. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(104) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.72
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = 2.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(104); CO2*(15), SX(104); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(22)=X(1)+SX(104) 2.325841e+22 0.000 11.530
496. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(105) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+6.1+9.8+11.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(214.344,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 209.1 to 214.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.97
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = 53.35
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(105); CO2*(15), SX(105); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 209.1 to 214.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=X(1)+SX(105) 7.849146e+22 -0.517 51.229
497. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(212) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.29
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = 5.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(22)=O*(11)+SX(212) 3.628000e+20 0.000 9.685
498. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(209) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.8+14.7+15.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(52.4773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 47.9 to 52.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.45
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = 15.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 47.9 to 52.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=O*(11)+SX(209) 3.628000e+20 0.000 12.542
499. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.25
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = 24.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=OH*(12)+SX(211) 1.139463e+14 1.299 34.069
501. CO2*(15) + CH3OH*(23) ⇔ CHO3X(94) + CH3X(55) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.74
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = 23.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=CHO3X(94)+CH3X(55) 1.139463e+14 1.299 34.069
502. CO2*(15) + CH3OH*(23) ⇔ HCOO*(17) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.28
S298 (cal/mol*K) = -13.13
G298 (kcal/mol) = 24.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=HCOO*(17)+CH3OX(47) 3.418390e+14 1.299 34.069
503. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(212) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.42
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = 25.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(212) 3.418390e+14 1.299 34.069
504. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(102) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.06
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = 25.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(102) 1.139463e+14 1.299 34.069
505. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(58) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+5.8+8.8+10.3
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(155.689,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.21
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = 40.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=OH*(12)+SX(58) 1.139463e+14 1.299 37.211
507. CO2*(15) + CH3OH*(23) ⇔ CHO3X(95) + CH3X(55) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-7.0+0.2+3.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(400.254,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 95.66
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = 98.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=CHO3X(95)+CH3X(55) 1.139463e+14 1.299 95.663
508. CO2*(15) + CH3OH*(23) ⇔ COOH*(18) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.53
S298 (cal/mol*K) = -12.87
G298 (kcal/mol) = 20.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=COOH*(18)+CH3OX(47) 3.418390e+14 1.299 34.069
509. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(209) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.59
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 34.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(209) 3.418390e+14 1.299 34.069
510. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-1.8+3.7+6.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(301.3,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 300.2 to 301.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.76
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = 75.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 300.2 to 301.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(103) 1.139463e+14 1.299 72.012
511. X(1) + X(1) + S(213) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -23.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(213), HCO*(16); S(213), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(213)=HCO*(16)+HCO*(16) 1.600e-02 0.000 0.000 STICK
512. HCO*(16) + HCO*(16) ⇔ X(1) + SX(214) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7+0.6+6.0+8.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(311.912,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 74.55
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 75.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(214); HCO*(16), SX(214); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(214) 7.620000e+20 0.000 74.549
513. X(1) + SX(215) ⇔ HCO*(16) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.83
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -36.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(215), HCO*(16); SX(215), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(215)=HCO*(16)+HCO*(16) 3.562000e+21 0.000 37.589
514. O*(11) + SX(215) ⇔ HCO*(16) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -25.19
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -24.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(215)=HCO*(16)+HCOO*(17) 2.810000e+24 -0.101 22.156
515. X(1) + X(1) + C2H2O3(68) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.82
S298 (cal/mol*K) = -33.17
G298 (kcal/mol) = 10.71
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(68), HCO*(16); C2H2O3(68), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(68)=HCO*(16)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
516. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(216) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+1.2+6.5+9.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(299.509,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 295.2 to 299.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.56
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = 73.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(216); HCO*(16), SX(216); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 295.2 to 299.5 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOO*(17)=X(1)+SX(216) 7.620000e+20 0.000 71.584
517. X(1) + SX(217) ⇔ HCO*(16) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 6.80
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = 6.81
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(217), HCOO*(17); SX(217), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(217)=HCO*(16)+HCOO*(17) 7.124000e+21 0.000 37.589
520. X(1) + X(1) + S(218) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -3.83
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = 4.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(218), COOH*(18); S(218), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(218)=HCO*(16)+COOH*(18) 1.600e-02 0.000 0.000 STICK
521. HCO*(16) + COOH*(18) ⇔ X(1) + SX(219) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+5.8+9.5+11.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(211.599,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 211.5 to 211.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.54
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = 53.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(219); HCO*(16), SX(219); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 211.5 to 211.6 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(219) 7.620000e+20 0.000 50.573
522. HCO*(16) + COOH*(18) ⇔ X(1) + SX(220) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.5+12.0+13.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(141.559,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 138.6 to 141.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.13
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = 37.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(220); COOH*(18), SX(220); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 138.6 to 141.6 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(220) 7.620000e+20 0.000 33.833
523. X(1) + SX(221) ⇔ HCO*(16) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -8.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(221), COOH*(18); SX(221), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(221)=HCO*(16)+COOH*(18) 3.562000e+21 0.000 37.589
524. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(149) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.4+13.8+14.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(135.646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 135.3 to 135.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.34
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = 30.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(149); HCOOH*(19), SX(149); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 135.3 to 135.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(149) 3.061600e+22 0.000 32.420
525. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(150) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+14.4+16.1+16.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(98.4975,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 97.3 to 98.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.26
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 22.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(150); HCOOH*(19), SX(150); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 97.3 to 98.5 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(150) 3.234000e+23 0.000 23.541
526. HCO*(16) + HCOOH*(19) ⇔ CO*(14) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+12.3+13.6+14.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(75.0076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 17.93
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 17.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOOH*(19)=CO*(14)+CH3O2X(50) 1.814000e+20 0.000 17.927
527. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(123) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+10.4+13.1+14.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(155.351,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.13
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 43.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(123); CH2O*(20), SX(123); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(123) 3.061600e+22 0.000 37.130
528. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(57) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.54
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = 16.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(57); CH2O*(20), SX(57); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(57) 3.234000e+23 0.000 18.910
529. HCO*(16) + CH2O*(20) ⇔ CO*(14) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.26
S298 (cal/mol*K) = -23.91
G298 (kcal/mol) = -12.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+CH2O*(20)=CO*(14)+CH3OX(47) 1.814000e+20 0.000 9.685
530. O*(11) + SX(222) ⇔ HCO*(16) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.35
S298 (cal/mol*K) = -26.38
G298 (kcal/mol) = 8.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(222)=HCO*(16)+CH3O*(21) 1.405000e+24 -0.101 22.156
531. HCO*(16) + CH3O*(21) ⇔ X(1) + SX(223) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-5.8+1.8+5.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(434.072,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 103.75
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 104.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(223); HCO*(16), SX(223); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(21)=X(1)+SX(223) 7.620000e+20 0.000 103.746
532. X(1) + SX(59) ⇔ HCO*(16) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -0.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(59), CH3O*(21); SX(59), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(59)=HCO*(16)+CH3O*(21) 3.562000e+21 0.000 37.589
534. O*(11) + SX(224) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -8.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(224)=HCO*(16)+CH3O2*(22) 1.405000e+24 -0.101 22.156
535. CO*(14) + SX(180) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.69
S298 (cal/mol*K) = -18.25
G298 (kcal/mol) = 22.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(180)=HCO*(16)+CH3O2*(22) 2.073936e+17 0.937 29.088
536. X(1) + X(1) + C2H4O3(86) ⇔ HCO*(16) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(33.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 17.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(86), HCO*(16); C2H4O3(86), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(86)=HCO*(16)+CH3O2*(22) 8.000e-03 0.000 8.119 STICK
537. HCO*(16) + CH3O2*(22) ⇔ X(1) + SX(225) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.7+3.2+6.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(393.093,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.58
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 96.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(225); HCO*(16), SX(225); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(22)=X(1)+SX(225) 7.620000e+20 0.000 93.951
538. X(1) + SX(226) ⇔ HCO*(16) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 11.36
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 17.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(226), CH3O2*(22); SX(226), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(226)=HCO*(16)+CH3O2*(22) 3.562000e+21 0.000 37.589
541. O*(11) + SX(217) ⇔ HCOO*(17) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.45
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = 19.33
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(217)=HCOO*(17)+HCOO*(17) 4.147706e+17 1.089 40.179
542. X(1) + X(1) + C2H2O4(84) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(24.0875,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 24.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.11
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 14.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(84), HCOO*(17); C2H2O4(84), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 24.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(84)=HCOO*(17)+HCOO*(17) 1.600e-02 0.000 5.757 STICK
543. X(1) + SX(227) ⇔ HCOO*(17) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 14.09
S298 (cal/mol*K) = 10.15
G298 (kcal/mol) = 11.06
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(227), HCOO*(17); SX(227), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(227)=HCOO*(17)+HCOO*(17) 3.562000e+21 0.000 37.589
544. CO*(14) + SX(191) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.82
S298 (cal/mol*K) = 11.46
G298 (kcal/mol) = -28.23
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(191)=COOH*(18)+HCOO*(17) 1.036968e+17 0.937 29.088
545. O*(11) + SX(221) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.50
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = 3.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(221)=COOH*(18)+HCOO*(17) 1.405000e+24 -0.101 22.156
546. X(1) + X(1) + C2H2O4(85) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(99.7165,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 99.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.13
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = 33.93
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(85), COOH*(18); C2H2O4(85), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 99.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(85)=COOH*(18)+HCOO*(17) 8.000e-03 0.000 23.833 STICK
547. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(228) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.1+8.3+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(245.023,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 238.5 to 245.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.01
S298 (cal/mol*K) = -17.69
G298 (kcal/mol) = 62.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(228); COOH*(18), SX(228); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 238.5 to 245.0 kJ/mol to match endothermicity of reaction. COOH*(18)+HCOO*(17)=X(1)+SX(228) 7.620000e+20 0.000 58.562
548. X(1) + SX(229) ⇔ COOH*(18) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 31.11
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = 30.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(229), COOH*(18); SX(229), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(229)=COOH*(18)+HCOO*(17) 3.562000e+21 0.000 37.589
551. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(151) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+16.8+17.3+17.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(28.7259,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 23.7 to 28.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.66
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = 4.93
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(151); HCOOH*(19), SX(151); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 23.7 to 28.7 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(151) 2.176000e+22 0.000 6.866
552. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(152) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+9.0+12.5+14.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(201.962,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 197.2 to 202.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.13
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = 47.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(152); HCOOH*(19), SX(152); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 197.2 to 202.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(152) 3.234000e+23 0.000 48.270
553. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(149) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.2+13.6+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(77.2445,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 74.0 to 77.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = 17.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 74.0 to 77.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=O*(11)+SX(149) 1.814000e+20 0.000 18.462
554. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(150) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.61
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = 10.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(150) 1.814000e+20 0.000 9.685
555. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(124) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -1.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(124); CH2O*(20), SX(124); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(124) 2.176000e+22 0.000 2.998
556. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(125) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+11.5+14.2+15.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(153.358,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 148.9 to 153.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.58
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 40.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(125); CH2O*(20), SX(125); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 148.9 to 153.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(20)=X(1)+SX(125) 3.234000e+23 0.000 36.653
557. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(123) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+13.0+13.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(94.9176,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 94.1 to 94.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.48
S298 (cal/mol*K) = -27.21
G298 (kcal/mol) = 30.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 94.1 to 94.9 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(20)=O*(11)+SX(123) 1.814000e+20 0.000 22.686
558. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.10
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = 4.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(57) 1.814000e+20 0.000 9.685
559. HCOO*(17) + CH3O*(21) ⇔ O*(11) + SX(59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(28.5951,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C-3R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -12.04
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C-3R;*=O] ! family: Surface_Abstraction_vdW ! metal: None HCOO*(17)+CH3O*(21)=O*(11)+SX(59) 2.356000e+20 0.000 28.595 DUPLICATE
560. HCOO*(17) + CH3O*(21) ⇔ O*(11) + SX(59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(28.5951,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C=R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -12.04
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C=R;*=O] ! family: Surface_Abstraction_vdW ! metal: None HCOO*(17)+CH3O*(21)=O*(11)+SX(59) 2.356000e+20 0.000 28.595 DUPLICATE
561. X(1) + X(1) + S(116) ⇔ HCOO*(17) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = -13.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(116), CH3O*(21); S(116), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(116)=HCOO*(17)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
562. X(1) + SX(230) ⇔ HCOO*(17) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = -25.10
G298 (kcal/mol) = -13.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(230), CH3O*(21); SX(230), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(230)=HCOO*(17)+CH3O*(21) 3.562000e+21 0.000 37.589
564. O*(11) + SX(226) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.01
S298 (cal/mol*K) = -13.37
G298 (kcal/mol) = 29.99
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(226)=HCOO*(17)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
565. O*(11) + SX(226) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.01
S298 (cal/mol*K) = -13.37
G298 (kcal/mol) = 29.99
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(226)=HCOO*(17)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
566. X(1) + X(1) + S(137) ⇔ HCOO*(17) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.91
S298 (cal/mol*K) = -23.68
G298 (kcal/mol) = -7.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(137), CH3O2*(22); S(137), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(137)=HCOO*(17)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
567. X(1) + SX(231) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -12.51
S298 (cal/mol*K) = -16.76
G298 (kcal/mol) = -7.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(231), CH3O2*(22); SX(231), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(231)=HCOO*(17)+CH3O2*(22) 3.562000e+21 0.000 37.589
568. CO2*(15) + SX(180) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.62
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = 40.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(180)=HCOO*(17)+CH3O2*(22) 2.278927e+14 1.299 34.069
569. CH2O*(20) + SX(191) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.93
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -33.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(191)=HCOO*(17)+CH3O2*(22) 5.697317e+13 1.299 34.069
571. CO*(14) + SX(194) ⇔ COOH*(18) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+5.5+9.2+11.1
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(203.293,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.59
S298 (cal/mol*K) = 15.02
G298 (kcal/mol) = 44.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(194)=COOH*(18)+COOH*(18) 2.073936e+17 0.937 48.588
572. X(1) + X(1) + S(232) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(104.405,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 104.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.68
S298 (cal/mol*K) = -22.31
G298 (kcal/mol) = 32.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(232), COOH*(18); S(232), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 104.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(232)=COOH*(18)+COOH*(18) 1.600e-02 0.000 24.953 STICK
573. COOH*(18) + COOH*(18) ⇔ X(1) + SX(233) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 14.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(233); COOH*(18), SX(233); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(233) 7.620000e+20 0.000 20.985
574. X(1) + SX(234) ⇔ COOH*(18) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 31.66
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = 28.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(234), COOH*(18); SX(234), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(234)=COOH*(18)+COOH*(18) 3.562000e+21 0.000 37.589
575. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(153) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.11
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = 0.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(153); HCOOH*(19), SX(153); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(153) 3.061600e+22 0.000 15.681
576. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(154) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.05
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -0.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(154); HCOOH*(19), SX(154); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(154) 3.234000e+23 0.000 18.910
577. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(147) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.51
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = 1.70
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(147) 1.814000e+20 0.000 9.685
578. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(148) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+1.6+6.5+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(280.204,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.97
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 67.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(148) 1.814000e+20 0.000 66.970
579. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(126) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.53
S298 (cal/mol*K) = -22.43
G298 (kcal/mol) = 15.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(126); CH2O*(20), SX(126); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(126) 3.061600e+22 0.000 15.681
580. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(127) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -5.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(127); CH2O*(20), SX(127); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(127) 3.234000e+23 0.000 18.910
581. COOH*(18) + CH2O*(20) ⇔ CO*(14) + CH3O2X(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+4.2+8.2+10.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(231.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = 61.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(20)=CO*(14)+CH3O2X(49) 1.814000e+20 0.000 55.249
582. O*(11) + SX(235) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+12.8+15.1+16.3
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(134.75,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.21
S298 (cal/mol*K) = -20.90
G298 (kcal/mol) = 38.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(235)=COOH*(18)+CH3O*(21) 1.405000e+24 -0.101 32.206
583. CO*(14) + SX(196) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -21.54
G298 (kcal/mol) = -33.20
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(196)=COOH*(18)+CH3O*(21) 1.036968e+17 0.937 29.088
584. X(1) + X(1) + S(236) ⇔ COOH*(18) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(103.237,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.26
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 34.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(236), COOH*(18); S(236), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(236)=COOH*(18)+CH3O*(21) 8.000e-03 0.000 24.674 STICK
585. COOH*(18) + CH3O*(21) ⇔ X(1) + SX(237) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-2.4+4.0+7.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(369.251,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 368.3 to 369.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.03
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 90.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(237); COOH*(18), SX(237); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 368.3 to 369.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O*(21)=X(1)+SX(237) 7.620000e+20 0.000 88.253
586. X(1) + SX(238) ⇔ COOH*(18) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 21.41
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = 21.98
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(238), CH3O*(21); SX(238), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(238)=COOH*(18)+CH3O*(21) 3.562000e+21 0.000 37.589
588. O*(11) + SX(239) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.10
S298 (cal/mol*K) = 5.76
G298 (kcal/mol) = 20.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(239)=COOH*(18)+CH3O2*(22) 1.405000e+24 -0.101 22.156
589. CO*(14) + SX(198) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.35
S298 (cal/mol*K) = -16.97
G298 (kcal/mol) = -27.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(198)=COOH*(18)+CH3O2*(22) 1.036968e+17 0.937 29.088
590. X(1) + X(1) + S(240) ⇔ COOH*(18) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(133.882,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 133.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.26
S298 (cal/mol*K) = -22.42
G298 (kcal/mol) = 39.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(240), COOH*(18); S(240), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 133.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(240)=COOH*(18)+CH3O2*(22) 8.000e-03 0.000 31.998 STICK
591. COOH*(18) + CH3O2*(22) ⇔ X(1) + SX(241) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-0.8+5.1+8.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(338.607,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 334.8 to 338.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.03
S298 (cal/mol*K) = -17.00
G298 (kcal/mol) = 85.09
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(241); COOH*(18), SX(241); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 334.8 to 338.6 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(22)=X(1)+SX(241) 7.620000e+20 0.000 80.929
592. X(1) + SX(242) ⇔ COOH*(18) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 35.66
S298 (cal/mol*K) = -15.50
G298 (kcal/mol) = 40.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(242), CH3O2*(22); SX(242), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(242)=COOH*(18)+CH3O2*(22) 3.562000e+21 0.000 37.589
593. CO2*(15) + SX(180) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.87
S298 (cal/mol*K) = -26.85
G298 (kcal/mol) = 36.87
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(180)=COOH*(18)+CH3O2*(22) 2.278927e+14 1.299 34.069
594. CH2O*(20) + SX(194) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+5.8+8.7+10.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(156.791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.47
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = 39.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(194)=COOH*(18)+CH3O2*(22) 1.139463e+14 1.299 37.474
596. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(149) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+3.8+7.3+9.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(189.259,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 45.23
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = 43.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(149) 5.697317e+13 1.299 45.234
597. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(147) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = 23.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(147) 5.697317e+13 1.299 34.069
598. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.48
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 20.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=H*(10)+SX(153) 5.697317e+13 1.299 34.069
599. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(151) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.77
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = 28.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=H*(10)+SX(151) 5.697317e+13 1.299 34.069
600. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(150) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+5.7+8.6+10.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(151.766,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 151.3 to 151.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.15
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 35.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 151.3 to 151.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(150) 5.697317e+13 1.299 36.273
601. HCOOH*(19) + HCOOH*(19) ⇔ HCOO*(17) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+3.5+7.1+9.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(193.741,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 46.31
S298 (cal/mol*K) = 8.67
G298 (kcal/mol) = 43.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCOO*(17)+CH3O2X(50) 5.697317e+13 1.299 46.305
602. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(148) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-6.4+0.5+4.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(383.252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 91.60
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = 89.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(148) 5.697317e+13 1.299 91.599
603. HCOOH*(19) + HCOOH*(19) ⇔ COOH*(18) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+4.4+7.7+9.4
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(178.056,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 42.56
S298 (cal/mol*K) = 8.93
G298 (kcal/mol) = 39.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=COOH*(18)+CH3O2X(50) 5.697317e+13 1.299 42.556
604. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.32
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 19.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=H*(10)+SX(154) 5.697317e+13 1.299 34.069
605. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(152) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.1-2.0+3.4+6.2
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(300.371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 298.1 to 300.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.25
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 71.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 298.1 to 300.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(152) 5.697317e+13 1.299 71.790
607. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(149) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.89
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = 29.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(149) 1.139463e+14 1.299 34.069
608. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.73
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 19.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(50) 1.139463e+14 1.299 34.069
609. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(150) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = 21.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(150) 1.139463e+14 1.299 34.069
610. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(123) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+2.7+6.6+8.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(209.291,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 50.02
S298 (cal/mol*K) = -20.91
G298 (kcal/mol) = 56.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=OH*(12)+SX(123) 5.697317e+13 1.299 50.022
611. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.44
S298 (cal/mol*K) = -21.37
G298 (kcal/mol) = 29.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=OH*(12)+SX(57) 5.697317e+13 1.299 34.069
612. CH2O*(20) + HCOOH*(19) ⇔ HCOO*(17) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 9.12
S298 (cal/mol*K) = -15.47
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCOO*(17)+CH3OX(47) 5.697317e+13 1.299 34.069
614. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-3.8+2.2+5.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(334.21,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 79.88
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = 83.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(49) 5.697317e+13 1.299 79.878
615. CH2O*(20) + HCOOH*(19) ⇔ COOH*(18) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.37
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = 9.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=COOH*(18)+CH3OX(47) 5.697317e+13 1.299 34.069
616. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(126) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.90
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = 34.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(126) 5.697317e+13 1.299 34.069
617. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(127) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.17
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 14.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(127) 5.697317e+13 1.299 34.069
618. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(124) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.71
S298 (cal/mol*K) = -17.04
G298 (kcal/mol) = 21.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(124) 5.697317e+13 1.299 34.069
619. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(125) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+0.5+5.1+7.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(251.766,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 249.8 to 251.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.70
S298 (cal/mol*K) = -16.19
G298 (kcal/mol) = 64.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 249.8 to 251.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(125) 5.697317e+13 1.299 60.174
620. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(155) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+14.0+15.5+16.2
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(82.5233,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 16.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(155); HCOOH*(19), SX(155); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(155) 2.176000e+22 0.000 19.724
621. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(156) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7+2.4+8.1+11.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(327.01,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.16
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 75.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(156); HCOOH*(19), SX(156); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(156) 3.234000e+23 0.000 78.157
622. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(243) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.50
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 3.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(243) 1.814000e+20 0.000 9.685
623. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+12.9+13.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(95.3907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 22.80
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = 22.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(164) 1.814000e+20 0.000 22.799
624. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(157) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.6+16.5+17.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(51.7361,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 49.0 to 51.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.72
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 11.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(157); HCOOH*(19), SX(157); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 49.0 to 51.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(157) 2.176000e+22 0.000 12.365
625. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(158) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+4.1+9.2+11.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(295.545,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 293.5 to 295.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.15
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 70.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(158); HCOOH*(19), SX(158); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 293.5 to 295.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(158) 3.234000e+23 0.000 70.637
626. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(244) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = 4.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O2*(22)=O*(11)+SX(244) 1.814000e+20 0.000 9.685
627. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+13.0+14.1+14.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(63.1057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 61.4 to 63.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 16.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 61.4 to 63.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=O*(11)+SX(245) 1.814000e+20 0.000 15.083
628. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(243) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.70
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = 23.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(243) 5.697317e+13 1.299 34.069
630. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(55) + SX(147) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.32
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = 30.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3X(55)+SX(147) 5.697317e+13 1.299 34.069
631. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(47) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.07
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = 21.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3OX(47)+CH3O2*(22) 1.709195e+14 1.299 34.069
632. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(244) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.51
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 24.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(244) 1.709195e+14 1.299 34.069
633. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = 33.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(155) 5.697317e+13 1.299 34.069
634. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(164) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.9+8.1+9.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(167.35,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.00
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 41.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(164) 5.697317e+13 1.299 39.998
635. HCOOH*(19) + CH3OH*(23) ⇔ CH3O*(21) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+5.8+8.6+10.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(150.478,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.97
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = 37.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3O*(21)+CH3O2X(50) 5.697317e+13 1.299 35.965
636. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(55) + SX(148) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-7.5-0.2+3.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(404.914,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 96.78
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 95.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3X(55)+SX(148) 5.697317e+13 1.299 96.777
637. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(47) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.28
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = 23.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3OX(47)+CH3O2X(50) 1.709195e+14 1.299 34.069
638. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(245) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.81
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 35.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(245) 1.709195e+14 1.299 34.069
639. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.9-6.4+0.5+4.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(384.662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 91.94
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 92.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(156) 5.697317e+13 1.299 91.936
640. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(123) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 42.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(123) 1.139463e+14 1.299 34.069
641. CH2O*(20) + CH2O*(20) ⇔ HCO*(16) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = -32.30
G298 (kcal/mol) = -10.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=HCO*(16)+CH3OX(47) 1.139463e+14 1.299 34.069
642. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.09
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = 15.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(57) 1.139463e+14 1.299 34.069
643. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(128) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.9+17.4+17.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(6.68395,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;O*] family: Surface_Addition_Single_vdW metal: None Ea raised from 12.5 to 28.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.83
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 9.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(128); CH2O*(20), SX(128); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;O*] ! family: Surface_Addition_Single_vdW ! metal: None ! Ea raised from 12.5 to 28.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O*(21)=X(1)+SX(128) 2.176000e+22 0.000 6.684
644. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(129) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+4.5+9.5+12.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(287.741,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 68.77
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 71.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(129); CH2O*(20), SX(129); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O*(21)=X(1)+SX(129) 3.234000e+23 0.000 68.772
645. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+14.0+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(44.0417,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.53
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = 16.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(246) 1.814000e+20 0.000 10.526
646. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(247) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 12.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(247) 1.814000e+20 0.000 9.685
647. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(130) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(130); CH2O*(20), SX(130); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O2*(22)=X(1)+SX(130) 2.176000e+22 0.000 2.998
648. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(131) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+6.6+10.9+13.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(246.941,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.60
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 63.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(131); CH2O*(20), SX(131); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O2*(22)=X(1)+SX(131) 3.234000e+23 0.000 59.020
649. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(248) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.7+14.6+15.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(48.865,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.68
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 20.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(248) 1.814000e+20 0.000 11.679
650. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.66
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = 8.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(249) 1.814000e+20 0.000 9.685
651. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.72
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 35.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=OH*(12)+SX(246) 5.697317e+13 1.299 34.069
653. CH2O*(20) + CH3OH*(23) ⇔ CH3X(55) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.69
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = 23.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3X(55)+CH3O2*(22) 5.697317e+13 1.299 34.069
654. CH2O*(20) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.22
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3O*(21)+CH3OX(47) 1.709195e+14 1.299 34.069 DUPLICATE
655. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(248) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.81
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 39.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(248) 1.709195e+14 1.299 34.069
656. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(128) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.61
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 26.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(128) 5.697317e+13 1.299 34.069
657. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(247) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.97
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 31.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=OH*(12)+SX(247) 5.697317e+13 1.299 34.069
658. CH2O*(20) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.22
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3O*(21)+CH3OX(47) 5.697317e+13 1.299 34.069 DUPLICATE
659. CH2O*(20) + CH3OH*(23) ⇔ CH3X(55) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-4.9+1.5+4.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(355.871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.06
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 90.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3X(55)+CH3O2X(49) 5.697317e+13 1.299 85.055
660. CH2O*(20) + CH3OH*(23) ⇔ CH3OX(47) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.90
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = -6.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3OX(47)+CH3OX(47) 1.709195e+14 1.299 34.069
661. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.79
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 27.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(249) 1.709195e+14 1.299 34.069
662. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(129) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.8-4.4+1.9+5.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(345.393,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 88.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(129) 5.697317e+13 1.299 82.551
663. O*(11) + DMEX(250) ⇔ CH3O*(21) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.47
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -0.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+DMEX(250)=CH3O*(21)+CH3O*(21) 4.147706e+17 1.089 40.179
664. X(1) + X(1) + S(251) ⇔ CH3O*(21) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -44.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(251), CH3O*(21); S(251), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(251)=CH3O*(21)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
665. X(1) + SX(252) ⇔ CH3O*(21) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.71
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -43.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(252), CH3O*(21); SX(252), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(252)=CH3O*(21)+CH3O*(21) 3.562000e+21 0.000 37.589
666. O*(11) + SX(253) ⇔ CH3O*(21) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = 5.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(253)=CH3O*(21)+CH3O2*(22) 4.147706e+17 1.089 40.179
667. X(1) + X(1) + COOCO(254) ⇔ CH3O*(21) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.94
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(254), CH3O2*(22); COOCO(254), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(254)=CH3O*(21)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
668. X(1) + SX(255) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -43.54
S298 (cal/mol*K) = -25.79
G298 (kcal/mol) = -35.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(255), CH3O2*(22); SX(255), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(255)=CH3O*(21)+CH3O2*(22) 3.562000e+21 0.000 37.589
669. CH2O*(20) + SX(180) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.12
S298 (cal/mol*K) = -42.38
G298 (kcal/mol) = 23.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(180)=CH3O*(21)+CH3O2*(22) 1.139463e+14 1.299 34.069
670. CH2O*(20) + SX(196) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.73
S298 (cal/mol*K) = -42.02
G298 (kcal/mol) = -38.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(196)=CH3O*(21)+CH3O2*(22) 5.697317e+13 1.299 34.069
671. O*(11) + SX(256) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.95
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 23.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(256)=CH3O2*(22)+CH3O2*(22) 4.147706e+17 1.089 40.179
672. X(1) + X(1) + S(257) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -30.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(257), CH3O2*(22); S(257), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(257)=CH3O2*(22)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
673. X(1) + SX(258) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -35.53
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = -30.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(258), CH3O2*(22); SX(258), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(258)=CH3O2*(22)+CH3O2*(22) 3.562000e+21 0.000 37.589
674. CH2O*(20) + SX(198) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -43.47
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -32.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(198)=CH3O2*(22)+CH3O2*(22) 5.697317e+13 1.299 34.069
675. HCOOH*(19) + SX(180) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.40
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 37.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(180)=CH3O2*(22)+CH3O2*(22) 1.139463e+14 1.299 34.069
677. X(1) + CO2X(52) ⇔ O*(11) + COX2(259) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.9-19.5-7.3-1.3
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(696.865,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 166.55
S298 (cal/mol*K) = 20.85
G298 (kcal/mol) = 160.34
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X(52), O*(11); CO2X(52), COX2(259); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X(52)=O*(11)+COX2(259) 8.733000e+20 0.000 166.555
678. X(1) + CO2X(52) ⇔ O(T)X(260) + CO*(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.7-0.6+6.1+9.4
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(385.301,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 92.09
S298 (cal/mol*K) = 8.67
G298 (kcal/mol) = 89.51
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X(52), CO*(14); CO2X(52), O(T)X(260); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X(52)=O(T)X(260)+CO*(14) 1.460000e+24 -0.213 92.089
679. X(1) + CO2X(52) ⇔ CO2X3(261) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) -82.2-32.4-15.7-7.4
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(950.498,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 227.17
S298 (cal/mol*K) = 10.92
G298 (kcal/mol) = 223.92
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), CO2X3(261); CO2X(52), CO2X3(261); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+CO2X(52)=CO2X3(261) 4.270000e+19 0.549 227.174
680. CO2(4) + CO2X(52) ⇔ SX(262) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(511.893,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 511.1 to 511.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 122.15
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = 124.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(262); CO2X(52), SX(262); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 511.1 to 511.9 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(52)=SX(262) 1.000e-01 0.000 122.345 STICK
681. CO2(4) + CO2X(52) ⇔ SX(263) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(263); CO2X(52), SX(263); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(52)=SX(263) 1.000e-01 0.000 117.007 STICK DUPLICATE
682. CO2(4) + CO2X(52) ⇔ SX(263) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(263); CO2X(52), SX(263); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(52)=SX(263) 1.000e-01 0.000 117.007 STICK DUPLICATE
683. CO2(4) + CO2X(52) ⇔ SX(264) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(600.918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 596.8 to 600.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 142.64
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = 146.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(264); CO2X(52), SX(264); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 596.8 to 600.9 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(52)=SX(264) 1.000e-01 0.000 143.623 STICK
684. CO2X(52) + CH2O(6) ⇔ SX(265) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(386.524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 383.5 to 386.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.66
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 97.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(265); CO2X(52), SX(265); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 383.5 to 386.5 kJ/mol to match endothermicity of reaction. CO2X(52)+CH2O(6)=SX(265) 5.000e-02 0.000 92.381 STICK
685. CO2X(52) + CH2O(6) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(350.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 87.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(266); CO2X(52), SX(266); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction. CO2X(52)+CH2O(6)=SX(266) 5.000e-02 0.000 83.815 STICK
686. CO2X(52) + CH2O(6) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(314.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.23
S298 (cal/mol*K) = -23.31
G298 (kcal/mol) = 81.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(267); CO2X(52), SX(267); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction. CO2X(52)+CH2O(6)=SX(267) 5.000e-02 0.000 75.133 STICK
687. CO2X(52) + CH2O(6) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(557.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 553.6 to 557.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 132.32
S298 (cal/mol*K) = -16.46
G298 (kcal/mol) = 137.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(268); CO2X(52), SX(268); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 553.6 to 557.9 kJ/mol to match endothermicity of reaction. CO2X(52)+CH2O(6)=SX(268) 5.000e-02 0.000 133.333 STICK
688. CO2X(52) + HCOOH(7) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(382.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 379.7 to 382.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.75
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 93.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(269); CO2X(52), SX(269); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 379.7 to 382.4 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH(7)=SX(269) 5.000e-02 0.000 91.403 STICK
689. CO2X(52) + HCOOH(7) ⇔ SX(270) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(430.427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.12
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 104.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(270); CO2X(52), SX(270); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH(7)=SX(270) 5.000e-02 0.000 102.874 STICK
690. CO2X(52) + HCOOH(7) ⇔ SX(271) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(391.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.90
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 96.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(271); CO2X(52), SX(271); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH(7)=SX(271) 5.000e-02 0.000 93.602 STICK
691. CO2X(52) + HCOOH(7) ⇔ SX(272) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(630.739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 629.2 to 630.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.37
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 154.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(272); CO2X(52), SX(272); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 629.2 to 630.7 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH(7)=SX(272) 5.000e-02 0.000 150.750 STICK
692. CO2X(52) + HCOOCH3(9) ⇔ SX(273) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(385.442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 383.1 to 385.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.56
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = 94.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(273); CO2X(52), SX(273); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 383.1 to 385.4 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOCH3(9)=SX(273) 5.000e-02 0.000 92.123 STICK
693. CO2X(52) + HCOOCH3(9) ⇔ SX(274) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(433.437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.93
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 106.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(274); CO2X(52), SX(274); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOCH3(9)=SX(274) 5.000e-02 0.000 103.594 STICK
694. CO2X(52) + HCOOCH3(9) ⇔ SX(275) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(394.639,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.71
S298 (cal/mol*K) = -15.22
G298 (kcal/mol) = 98.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(275); CO2X(52), SX(275); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOCH3(9)=SX(275) 5.000e-02 0.000 94.321 STICK
695. CO2X(52) + HCOOCH3(9) ⇔ SX(276) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(633.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 632.5 to 633.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 151.18
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = 155.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(276); CO2X(52), SX(276); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 632.5 to 633.7 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOCH3(9)=SX(276) 5.000e-02 0.000 151.470 STICK
696. O*(11) + HCOX(277) ⇔ H*(10) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.0+13.2+14.4
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -61.68
S298 (cal/mol*K) = -12.47
G298 (kcal/mol) = -57.96
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOX(277)=H*(10)+CO2X(52) 2.436205e+19 0.640 28.743
697. HOX2(278) + CO*(14) ⇔ H*(10) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.48
S298 (cal/mol*K) = -13.11
G298 (kcal/mol) = -44.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW HOX2(278)+CO*(14)=H*(10)+CO2X(52) 1.036968e+17 0.937 29.088
698. H*(10) + CO2X(52) ⇔ X(1) + HOCOX(62) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+2.8+7.5+9.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(270.068,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 64.55
S298 (cal/mol*K) = 8.15
G298 (kcal/mol) = 62.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), HOCOX(62); CO2X(52), HOCOX(62); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+CO2X(52)=X(1)+HOCOX(62) 7.620000e+20 0.000 64.548
699. X(1) + SX(279) ⇔ H*(10) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -52.71
S298 (cal/mol*K) = -21.08
G298 (kcal/mol) = -46.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(279), CO2X(52); SX(279), H*(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(279)=H*(10)+CO2X(52) 1.781000e+21 0.000 37.589 DUPLICATE
700. X(1) + HOCOX(280) ⇔ H*(10) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -42.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HOCOX(280), CO2X(52); HOCOX(280), H*(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+HOCOX(280)=H*(10)+CO2X(52) 1.781000e+21 0.000 37.589 DUPLICATE
701. X(1) + HOCOX(280) ⇔ H*(10) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -42.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HOCOX(280), H*(10); HOCOX(280), CO2X(52); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+HOCOX(280)=H*(10)+CO2X(52) 2.439500e+19 0.000 4.843 DUPLICATE
702. X(1) + SX(279) ⇔ H*(10) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+16,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -52.71
S298 (cal/mol*K) = -21.08
G298 (kcal/mol) = -46.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(279), H*(10); SX(279), CO2X(52); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(279)=H*(10)+CO2X(52) 3.850000e+20 0.087 13.337 DUPLICATE
703. O2X2(181) + CO*(14) ⇔ O*(11) + CO2X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -82.99
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -80.21
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(181), CO2X(52); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(181)+CO*(14)=O*(11)+CO2X(52) 2.780000e+21 0.101 4.541
704. X(1) + CO3X2(281) ⇔ O*(11) + CO2X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -107.19
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = -100.59
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(281), CO2X(52); CO3X2(281), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CO3X2(281)=O*(11)+CO2X(52) 1.746600e+21 0.000 10.838
705. X(1) + CO3X2(282) ⇔ O*(11) + CO2X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -157.08
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -149.38
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(282), CO2X(52); CO3X2(282), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO3X2(282)=O*(11)+CO2X(52) 2.551045e+21 0.000 24.790
706. O*(11) + HOCOX(280) ⇔ OH*(12) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -16.93
G298 (kcal/mol) = -40.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HOCOX(280)=OH*(12)+CO2X(52) 2.073853e+17 1.089 40.179 DUPLICATE
707. HO2X(283) + CO*(14) ⇔ OH*(12) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -122.25
S298 (cal/mol*K) = -13.62
G298 (kcal/mol) = -118.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HO2X(283)+CO*(14)=OH*(12)+CO2X(52) 1.036968e+17 0.937 29.088
708. O*(11) + SX(279) ⇔ OH*(12) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.29
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = -44.32
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(279)=OH*(12)+CO2X(52) 1.405000e+24 -0.101 22.156
709. O*(11) + HOCOX(280) ⇔ OH*(12) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -16.93
G298 (kcal/mol) = -40.50
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HOCOX(280)=OH*(12)+CO2X(52) 4.224268e+14 1.381 35.330 DUPLICATE
710. OH*(12) + CO2X(52) ⇔ X(1) + SX(284) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.1-10.6-1.4+3.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(525.944,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 125.70
S298 (cal/mol*K) = 6.37
G298 (kcal/mol) = 123.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(284); CO2X(52), SX(284); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OH*(12)+CO2X(52)=X(1)+SX(284) 7.620000e+20 0.000 125.704
711. X(1) + SX(285) ⇔ OH*(12) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -34.19
S298 (cal/mol*K) = -17.56
G298 (kcal/mol) = -28.96
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(285), CO2X(52); SX(285), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(285)=OH*(12)+CO2X(52) 3.562000e+21 0.000 37.589
712. X(1) + SX(286) ⇔ OH*(12) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -110.12
S298 (cal/mol*K) = -19.56
G298 (kcal/mol) = -104.29
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(286), CO2X(52); SX(286), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(286)=OH*(12)+CO2X(52) 3.562000e+21 0.000 37.589
713. O*(11) + SX(199) ⇔ CO*(14) + CO2X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -140.21
S298 (cal/mol*K) = -38.13
G298 (kcal/mol) = -128.84
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), CO2X(52); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(199)=CO*(14)+CO2X(52) 6.596000e+21 0.000 0.000
714. X(1) + SX(287) ⇔ CO*(14) + CO2X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -110.20
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = -105.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(287), CO2X(52); SX(287), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(287)=CO*(14)+CO2X(52) 7.359755e+22 -0.106 6.489
715. X(1) + SX(288) ⇔ CO*(14) + CO2X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -127.53
S298 (cal/mol*K) = -28.07
G298 (kcal/mol) = -119.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(288), CO2X(52); SX(288), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(288)=CO*(14)+CO2X(52) 2.920000e+24 -0.213 12.978
716. CO*(14) + CO2X(52) ⇔ X(1) + SX(289) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.9-37.7-19.2-10.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(1057.5,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 252.75
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 252.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(52), SX(289); CO*(14), SX(289); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CO2X(52)=X(1)+SX(289) 3.799000e+21 0.000 252.748
717. CO*(14) + CO2X(52) ⇔ X(1) + SX(290) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.9-18.6-6.6-0.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(693.392,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 692.6 to 693.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 165.55
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = 157.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(52), SX(290); CO*(14), SX(290); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 692.6 to 693.4 kJ/mol to match endothermicity of reaction. CO*(14)+CO2X(52)=X(1)+SX(290) 3.799000e+21 0.000 165.725
718. CO2*(15) + CO2X(52) ⇔ X(1) + SX(262) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-7.3+1.2+5.4
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(485.448,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 484.0 to 485.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.68
S298 (cal/mol*K) = 14.66
G298 (kcal/mol) = 111.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(262); CO2*(15), SX(262); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 484.0 to 485.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(52)=X(1)+SX(262) 1.243000e+22 0.000 116.025
719. CO2*(15) + CO2X(52) ⇔ X(1) + SX(263) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.0-5.8+2.2+6.3
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(463.112,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.86
S298 (cal/mol*K) = 16.93
G298 (kcal/mol) = 104.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(263); CO2*(15), SX(263); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(52)=X(1)+SX(263) 2.325841e+22 0.000 110.686 DUPLICATE
720. CO2*(15) + CO2X(52) ⇔ X(1) + SX(263) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-6.8+1.1+5.1
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(463.112,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.86
S298 (cal/mol*K) = 16.93
G298 (kcal/mol) = 104.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(263); CO2*(15), SX(263); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(52)=X(1)+SX(263) 7.849146e+22 -0.517 110.686 DUPLICATE
721. CO2*(15) + CO2X(52) ⇔ X(1) + SX(264) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.5-12.7-2.8+2.2
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(574.473,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 569.7 to 574.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 136.17
S298 (cal/mol*K) = 9.04
G298 (kcal/mol) = 133.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(264); CO2*(15), SX(264); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 569.7 to 574.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(52)=X(1)+SX(264) 7.849146e+22 -0.517 137.302
722. CO2*(15) + CO2X(52) ⇔ O*(11) + SX(287) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.3-7.9+0.3+4.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(467.961,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 466.4 to 468.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.48
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 111.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 466.4 to 468.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(52)=O*(11)+SX(287) 3.628000e+20 0.000 111.845
723. CO2*(15) + CO2X(52) ⇔ CO*(14) + CO3X2(281) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.0-7.2+0.7+4.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(455.032,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 453.8 to 455.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.47
S298 (cal/mol*K) = 6.17
G298 (kcal/mol) = 106.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 453.8 to 455.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(52)=CO*(14)+CO3X2(281) 3.628000e+20 0.000 108.755
724. CO2*(15) + CO2X(52) ⇔ O*(11) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.9-11.7-2.3+2.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(540.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 538.9 to 540.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 128.81
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 125.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 538.9 to 540.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(52)=O*(11)+SX(288) 3.628000e+20 0.000 129.148
725. CO2*(15) + CO2X(52) ⇔ CO*(14) + CO3X2(282) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.8-18.1-6.6-0.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(664.192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 662.6 to 664.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 158.36
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = 155.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 662.6 to 664.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(52)=CO*(14)+CO3X2(282) 3.628000e+20 0.000 158.746
726. O*(11) + SX(291) ⇔ CO2X(52) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -75.96
S298 (cal/mol*K) = -11.68
G298 (kcal/mol) = -72.48
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(291)=CO2X(52)+HCO*(16) 1.405000e+24 -0.101 22.156
727. CO*(14) + SX(279) ⇔ CO2X(52) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-O;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -14.53
G298 (kcal/mol) = -44.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-O;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(279)=CO2X(52)+HCO*(16) 1.036968e+17 0.937 29.088 DUPLICATE
728. CO*(14) + SX(279) ⇔ CO2X(52) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -14.53
G298 (kcal/mol) = -44.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(279)=CO2X(52)+HCO*(16) 1.036968e+17 0.937 29.088 DUPLICATE
729. CO*(14) + HOCOX(280) ⇔ CO2X(52) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.70
S298 (cal/mol*K) = -14.79
G298 (kcal/mol) = -40.30
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+HOCOX(280)=CO2X(52)+HCO*(16) 1.036968e+17 0.937 29.088
730. CO2X(52) + HCO*(16) ⇔ X(1) + SX(292) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.9-16.0-5.0+0.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(629.58,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 629.5 to 629.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.46
S298 (cal/mol*K) = 13.30
G298 (kcal/mol) = 146.50
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(52), SX(292); HCO*(16), SX(292); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 629.5 to 629.6 kJ/mol to match endothermicity of reaction. CO2X(52)+HCO*(16)=X(1)+SX(292) 7.620000e+20 0.000 150.473
731. CO2X(52) + HCO*(16) ⇔ X(1) + SX(293) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -61.8-22.5-9.3-2.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(753.222,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 752.2 to 753.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 179.78
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = 176.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(52), SX(293); HCO*(16), SX(293); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 752.2 to 753.2 kJ/mol to match endothermicity of reaction. CO2X(52)+HCO*(16)=X(1)+SX(293) 7.620000e+20 0.000 180.024
732. CO2X(52) + HCO*(16) ⇔ X(1) + SX(294) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-1.1+4.9+7.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(344.842,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 344.5 to 344.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.34
S298 (cal/mol*K) = 9.71
G298 (kcal/mol) = 79.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(294); CO2X(52), SX(294); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 344.5 to 344.8 kJ/mol to match endothermicity of reaction. CO2X(52)+HCO*(16)=X(1)+SX(294) 7.620000e+20 0.000 82.419
733. X(1) + SX(295) ⇔ CO2X(52) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -73.34
S298 (cal/mol*K) = -19.55
G298 (kcal/mol) = -67.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(295), CO2X(52); SX(295), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(295)=CO2X(52)+HCO*(16) 3.562000e+21 0.000 37.589
734. X(1) + SX(296) ⇔ CO2X(52) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = -22.90
G298 (kcal/mol) = -59.93
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(296), CO2X(52); SX(296), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(296)=CO2X(52)+HCO*(16) 3.562000e+21 0.000 37.589
735. O*(11) + SX(296) ⇔ CO2X(52) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.11
S298 (cal/mol*K) = -15.77
G298 (kcal/mol) = -47.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(296)=CO2X(52)+HCOO*(17) 2.073853e+17 1.089 40.179 DUPLICATE
736. CO*(14) + SX(297) ⇔ CO2X(52) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -122.18
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = -120.20
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(297)=CO2X(52)+HCOO*(17) 1.036968e+17 0.937 29.088
737. O*(11) + SX(295) ⇔ CO2X(52) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -58.70
S298 (cal/mol*K) = -12.42
G298 (kcal/mol) = -55.00
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(295)=CO2X(52)+HCOO*(17) 1.405000e+24 -0.101 22.156
738. O*(11) + SX(296) ⇔ CO2X(52) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.11
S298 (cal/mol*K) = -15.77
G298 (kcal/mol) = -47.41
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(296)=CO2X(52)+HCOO*(17) 2.073853e+17 1.089 40.179 DUPLICATE
739. CO2X(52) + HCOO*(17) ⇔ X(1) + SX(298) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6+0.1+5.7+8.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(320.558,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 314.1 to 320.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.06
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = 75.61
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(298); CO2X(52), SX(298); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 314.1 to 320.6 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOO*(17)=X(1)+SX(298) 7.620000e+20 0.000 76.615
740. X(1) + SX(299) ⇔ CO2X(52) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.94
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = -34.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(299), CO2X(52); SX(299), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(299)=CO2X(52)+HCOO*(17) 3.562000e+21 0.000 37.589
741. X(1) + SX(300) ⇔ CO2X(52) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -59.47
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -56.09
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(300), CO2X(52); SX(300), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(300)=CO2X(52)+HCOO*(17) 3.562000e+21 0.000 37.589
742. CO2*(15) + SX(279) ⇔ CO2X(52) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -23.39
G298 (kcal/mol) = -25.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(279)=CO2X(52)+HCOO*(17) 1.139463e+14 1.299 34.069
743. CO2*(15) + HOCOX(280) ⇔ CO2X(52) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.77
S298 (cal/mol*K) = -23.65
G298 (kcal/mol) = -21.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HOCOX(280)=CO2X(52)+HCOO*(17) 1.139463e+14 1.299 34.069
744. O*(11) + SX(301) ⇔ CO2X(52) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -46.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(301)=CO2X(52)+COOH*(18) 1.405000e+24 -0.101 22.156
745. CO*(14) + SX(285) ⇔ CO2X(52) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-O;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.46
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -20.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-O;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(285)=CO2X(52)+COOH*(18) 1.036968e+17 0.937 29.088 DUPLICATE
746. CO*(14) + SX(285) ⇔ CO2X(52) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.46
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -20.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(285)=CO2X(52)+COOH*(18) 1.036968e+17 0.937 29.088 DUPLICATE
747. CO*(14) + SX(286) ⇔ CO2X(52) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -98.38
S298 (cal/mol*K) = -10.03
G298 (kcal/mol) = -95.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(286)=CO2X(52)+COOH*(18) 1.036968e+17 0.937 29.088
748. CO2X(52) + COOH*(18) ⇔ X(1) + SX(302) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-7.1+0.9+4.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(459.627,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 455.0 to 459.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.76
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = 107.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(52), SX(302); COOH*(18), SX(302); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 455.0 to 459.6 kJ/mol to match endothermicity of reaction. CO2X(52)+COOH*(18)=X(1)+SX(302) 7.620000e+20 0.000 109.853
749. CO2X(52) + COOH*(18) ⇔ X(1) + SX(303) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -56.1-19.6-7.4-1.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(698.736,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 695.5 to 698.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 166.23
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 165.22
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(52), SX(303); COOH*(18), SX(303); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 695.5 to 698.7 kJ/mol to match endothermicity of reaction. CO2X(52)+COOH*(18)=X(1)+SX(303) 7.620000e+20 0.000 167.002
750. CO2X(52) + COOH*(18) ⇔ X(1) + SX(304) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.1+8.4+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(244.929,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 242.8 to 244.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.04
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = 56.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(304); CO2X(52), SX(304); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 242.8 to 244.9 kJ/mol to match endothermicity of reaction. CO2X(52)+COOH*(18)=X(1)+SX(304) 7.620000e+20 0.000 58.540
751. X(1) + SX(305) ⇔ CO2X(52) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -43.83
S298 (cal/mol*K) = -14.61
G298 (kcal/mol) = -39.48
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(305), CO2X(52); SX(305), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(305)=CO2X(52)+COOH*(18) 3.562000e+21 0.000 37.589
752. X(1) + SX(306) ⇔ CO2X(52) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -42.45
S298 (cal/mol*K) = -17.90
G298 (kcal/mol) = -37.12
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(306), CO2X(52); SX(306), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(306)=CO2X(52)+COOH*(18) 3.562000e+21 0.000 37.589
753. CO2*(15) + SX(279) ⇔ CO2X(52) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -36.27
S298 (cal/mol*K) = -23.13
G298 (kcal/mol) = -29.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(279)=CO2X(52)+COOH*(18) 1.139463e+14 1.299 34.069
754. CO2*(15) + HOCOX(280) ⇔ CO2X(52) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -23.39
G298 (kcal/mol) = -25.55
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HOCOX(280)=CO2X(52)+COOH*(18) 1.139463e+14 1.299 34.069
755. CO2X(52) + HCOOH*(19) ⇔ X(1) + SX(269) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.1-2.8+4.3+7.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(407.368,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 404.7 to 407.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.73
S298 (cal/mol*K) = 24.28
G298 (kcal/mol) = 89.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(269); HCOOH*(19), SX(269); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 404.7 to 407.4 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH*(19)=X(1)+SX(269) 3.061600e+22 0.000 97.363
756. CO2X(52) + HCOOH*(19) ⇔ X(1) + SX(270) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.2-5.4+2.5+6.4
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(455.363,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 452.3 to 455.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.10
S298 (cal/mol*K) = 24.67
G298 (kcal/mol) = 100.75
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(270); HCOOH*(19), SX(270); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 452.3 to 455.4 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH*(19)=X(1)+SX(270) 2.176000e+22 0.000 108.834
757. CO2X(52) + HCOOH*(19) ⇔ X(1) + SX(271) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.0-2.2+5.0+8.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(416.566,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 413.7 to 416.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.88
S298 (cal/mol*K) = 19.91
G298 (kcal/mol) = 92.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(271); HCOOH*(19), SX(271); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 413.7 to 416.6 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH*(19)=X(1)+SX(271) 3.234000e+23 0.000 99.562
758. CO2X(52) + HCOOH*(19) ⇔ X(1) + SX(272) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.0-14.7-3.3+2.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(655.675,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 654.2 to 655.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 156.35
S298 (cal/mol*K) = 19.83
G298 (kcal/mol) = 150.44
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(272); HCOOH*(19), SX(272); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 654.2 to 655.7 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH*(19)=X(1)+SX(272) 3.234000e+23 0.000 156.710
759. CO2X(52) + HCOOH*(19) ⇔ O*(11) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-8.2-0.0+4.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(467.418,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 466.6 to 467.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.51
S298 (cal/mol*K) = 20.61
G298 (kcal/mol) = 105.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 466.6 to 467.4 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH*(19)=O*(11)+SX(307) 1.814000e+20 0.000 111.715
760. CO2X(52) + HCOOH*(19) ⇔ CO*(14) + SX(308) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-5.0+2.1+5.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(407.912,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 97.49
S298 (cal/mol*K) = 21.95
G298 (kcal/mol) = 90.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(52)+HCOOH*(19)=CO*(14)+SX(308) 1.814000e+20 0.000 97.493
761. CO2X(52) + HCOOH*(19) ⇔ O*(11) + SX(309) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.3-9.5-0.9+3.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(493.808,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 493.0 to 493.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 117.83
S298 (cal/mol*K) = 16.43
G298 (kcal/mol) = 112.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 493.0 to 493.8 kJ/mol to match endothermicity of reaction. CO2X(52)+HCOOH*(19)=O*(11)+SX(309) 1.814000e+20 0.000 118.023
762. CO2X(52) + HCOOH*(19) ⇔ CO*(14) + SX(310) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.1-15.4-4.9+0.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(606.418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 144.94
S298 (cal/mol*K) = 21.54
G298 (kcal/mol) = 138.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(52)+HCOOH*(19)=CO*(14)+SX(310) 1.814000e+20 0.000 144.937
763. CO2X(52) + CH2O*(20) ⇔ X(1) + SX(265) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.0-4.3+3.3+7.1
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(435.761,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 104.15
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 104.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(265); CH2O*(20), SX(265); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CO2X(52)+CH2O*(20)=X(1)+SX(265) 3.061600e+22 0.000 104.149
764. CO2X(52) + CH2O*(20) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-2.5+4.4+7.9
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(399.889,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 397.6 to 399.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.04
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = 94.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(266); CH2O*(20), SX(266); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 397.6 to 399.9 kJ/mol to match endothermicity of reaction. CO2X(52)+CH2O*(20)=X(1)+SX(266) 2.176000e+22 0.000 95.576
765. CO2X(52) + CH2O*(20) ⇔ X(1) + SX(267) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5+0.5+6.8+10.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(363.56,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 362.8 to 363.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.72
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 87.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(267); CH2O*(20), SX(267); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 362.8 to 363.6 kJ/mol to match endothermicity of reaction. CO2X(52)+CH2O*(20)=X(1)+SX(267) 3.234000e+23 0.000 86.893
766. CO2X(52) + CH2O*(20) ⇔ X(1) + SX(268) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.9-12.2-1.6+3.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(607.07,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 605.9 to 607.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 144.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = 143.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(52), SX(268); CH2O*(20), SX(268); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 605.9 to 607.1 kJ/mol to match endothermicity of reaction. CO2X(52)+CH2O*(20)=X(1)+SX(268) 3.234000e+23 0.000 145.093
767. CO2X(52) + CH2O*(20) ⇔ O*(11) + SX(311) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-6.1+1.4+5.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(427.988,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 102.29
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 102.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(52)+CH2O*(20)=O*(11)+SX(311) 1.814000e+20 0.000 102.292
768. CO2X(52) + CH2O*(20) ⇔ CO*(14) + SX(312) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-2.8+3.6+6.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(363.985,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 86.99
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = 86.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(52)+CH2O*(20)=CO*(14)+SX(312) 1.814000e+20 0.000 86.994
769. CO2X(52) + CH2O*(20) ⇔ O*(11) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.3-7.0+0.8+4.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(445.283,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 106.43
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = 108.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2X(52)+CH2O*(20)=O*(11)+SX(313) 1.814000e+20 0.000 106.425
770. CO2X(52) + CH2O*(20) ⇔ CO*(14) + SX(314) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.0-12.9-3.2+1.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(557.375,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 133.22
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = 132.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(52)+CH2O*(20)=CO*(14)+SX(314) 1.814000e+20 0.000 133.216
771. O*(11) + SX(315) ⇔ CO2X(52) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -19.74
G298 (kcal/mol) = -46.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(315)=CO2X(52)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
772. CO*(14) + SX(316) ⇔ CO2X(52) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -123.54
S298 (cal/mol*K) = -15.99
G298 (kcal/mol) = -118.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(316)=CO2X(52)+CH3O*(21) 1.036968e+17 0.937 29.088
773. O*(11) + SX(317) ⇔ CO2X(52) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = -15.81
G298 (kcal/mol) = -30.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(317)=CO2X(52)+CH3O*(21) 1.405000e+24 -0.101 22.156
774. O*(11) + SX(315) ⇔ CO2X(52) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -19.74
G298 (kcal/mol) = -46.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(315)=CO2X(52)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
775. CO2X(52) + CH3O*(21) ⇔ X(1) + SX(318) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.6-6.4+1.4+5.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(444.786,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 443.9 to 444.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.09
S298 (cal/mol*K) = 7.18
G298 (kcal/mol) = 103.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(318); CO2X(52), SX(318); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 443.9 to 444.8 kJ/mol to match endothermicity of reaction. CO2X(52)+CH3O*(21)=X(1)+SX(318) 7.620000e+20 0.000 106.306
776. X(1) + SX(319) ⇔ CO2X(52) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.81
S298 (cal/mol*K) = -19.29
G298 (kcal/mol) = -34.06
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(319), CO2X(52); SX(319), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(319)=CO2X(52)+CH3O*(21) 3.562000e+21 0.000 37.589
777. X(1) + SX(320) ⇔ CO2X(52) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -90.50
S298 (cal/mol*K) = -20.37
G298 (kcal/mol) = -84.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(320), CO2X(52); SX(320), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(320)=CO2X(52)+CH3O*(21) 3.562000e+21 0.000 37.589
778. SX(279) + CH2O*(20) ⇔ CO2X(52) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -54.02
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -42.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(279)+CH2O*(20)=CO2X(52)+CH3O*(21) 5.697317e+13 1.299 34.069
779. HOCOX(280) + CH2O*(20) ⇔ CO2X(52) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.28
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -38.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HOCOX(280)+CH2O*(20)=CO2X(52)+CH3O*(21) 5.697317e+13 1.299 34.069
780. O*(11) + SX(321) ⇔ CO2X(52) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -41.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(321)=CO2X(52)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
781. CO*(14) + SX(322) ⇔ CO2X(52) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -118.08
S298 (cal/mol*K) = -9.59
G298 (kcal/mol) = -115.23
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(322)=CO2X(52)+CH3O2*(22) 1.036968e+17 0.937 29.088
782. O*(11) + SX(323) ⇔ CO2X(52) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.81
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -31.51
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(323)=CO2X(52)+CH3O2*(22) 1.405000e+24 -0.101 22.156
783. O*(11) + SX(321) ⇔ CO2X(52) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -41.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(321)=CO2X(52)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
784. CO2X(52) + CH3O2*(22) ⇔ X(1) + SX(324) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-4.8+2.5+6.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(414.141,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 410.4 to 414.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.08
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 98.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(324); CO2X(52), SX(324); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 410.4 to 414.1 kJ/mol to match endothermicity of reaction. CO2X(52)+CH3O2*(22)=X(1)+SX(324) 7.620000e+20 0.000 98.982
785. X(1) + SX(325) ⇔ CO2X(52) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -31.80
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = -28.54
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(325), CO2X(52); SX(325), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(325)=CO2X(52)+CH3O2*(22) 3.562000e+21 0.000 37.589
786. X(1) + SX(326) ⇔ CO2X(52) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -82.49
S298 (cal/mol*K) = -12.03
G298 (kcal/mol) = -78.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(326), CO2X(52); SX(326), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(326)=CO2X(52)+CH3O2*(22) 3.562000e+21 0.000 37.589
787. SX(285) + CH2O*(20) ⇔ CO2X(52) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.57
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = -25.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(285)+CH2O*(20)=CO2X(52)+CH3O2*(22) 5.697317e+13 1.299 34.069
788. SX(286) + CH2O*(20) ⇔ CO2X(52) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -109.49
S298 (cal/mol*K) = -30.52
G298 (kcal/mol) = -100.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(286)+CH2O*(20)=CO2X(52)+CH3O2*(22) 5.697317e+13 1.299 34.069
789. SX(279) + HCOOH*(19) ⇔ CO2X(52) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.74
S298 (cal/mol*K) = -17.93
G298 (kcal/mol) = -28.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(279)+HCOOH*(19)=CO2X(52)+CH3O2*(22) 5.697317e+13 1.299 34.069
790. HOCOX(280) + HCOOH*(19) ⇔ CO2X(52) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -29.99
S298 (cal/mol*K) = -18.19
G298 (kcal/mol) = -24.57
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HOCOX(280)+HCOOH*(19)=CO2X(52)+CH3O2*(22) 5.697317e+13 1.299 34.069
791. O*(11) + SX(327) ⇔ CO2X(52) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -144.00
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -137.46
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(327)=CO2X(52)+CO2X(52) 1.405000e+24 -0.101 22.156
792. CO*(14) + CO3X3(328) ⇔ CO2X(52) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-O;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -141.00
S298 (cal/mol*K) = -29.56
G298 (kcal/mol) = -132.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-O;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CO3X3(328)=CO2X(52)+CO2X(52) 2.073936e+17 0.937 29.088
793. O*(11) + SX(329) ⇔ CO2X(52) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -161.33
S298 (cal/mol*K) = -35.47
G298 (kcal/mol) = -150.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(329)=CO2X(52)+CO2X(52) 4.147706e+17 1.089 40.179
794. CO*(14) + CO3X3(330) ⇔ CO2X(52) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -190.89
S298 (cal/mol*K) = -33.25
G298 (kcal/mol) = -180.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+CO3X3(330)=CO2X(52)+CO2X(52) 1.036968e+17 0.937 29.088
795. CO2X(52) + CO2X(52) ⇔ X(1) + SX(331) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.8-37.9-19.7-10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1049.52,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 250.34
S298 (cal/mol*K) = 32.77
G298 (kcal/mol) = 240.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(52), SX(331); CO2X(52), SX(331); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction. CO2X(52)+CO2X(52)=X(1)+SX(331) 7.620000e+20 0.000 250.842
796. CO2X(52) + CO2X(52) ⇔ X(1) + SX(332) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -120.7-51.9-29.0-17.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1316.62,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1315.1 to 1316.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 314.32
S298 (cal/mol*K) = 22.74
G298 (kcal/mol) = 307.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(52), SX(332); CO2X(52), SX(332); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1315.1 to 1316.6 kJ/mol to match endothermicity of reaction. CO2X(52)+CO2X(52)=X(1)+SX(332) 7.620000e+20 0.000 314.679
797. X(1) + SX(333) ⇔ CO2X(52) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -142.38
S298 (cal/mol*K) = -40.32
G298 (kcal/mol) = -130.36
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(333), CO2X(52); SX(333), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(333)=CO2X(52)+CO2X(52) 3.562000e+21 0.000 37.589
798. X(1) + SX(334) ⇔ CO2X(52) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -168.70
S298 (cal/mol*K) = -32.43
G298 (kcal/mol) = -159.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(334), CO2X(52); SX(334), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(334)=CO2X(52)+CO2X(52) 3.562000e+21 0.000 37.589
799. X(1) + SX(335) ⇔ CO2X(52) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -148.20
S298 (cal/mol*K) = -38.05
G298 (kcal/mol) = -136.86
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(335), CO2X(52); SX(335), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(335)=CO2X(52)+CO2X(52) 3.562000e+21 0.000 37.589
800. H2X(51) + HCOOH*(19) ⇔ H*(10) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.54
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = 22.88
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+HCOOH*(19)=H*(10)+CH3O2X(50) 1.139463e+14 1.299 34.069
801. H2X(51) + CH2O*(20) ⇔ H*(10) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -18.64
S298 (cal/mol*K) = -38.69
G298 (kcal/mol) = -7.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+CH2O*(20)=H*(10)+CH3OX(47) 1.139463e+14 1.299 34.069
802. COX(60) ⇔ O*(11) + CX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+1.9+5.4+7.2
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(197.389,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.28
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = 45.19
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: COX(60), O*(11); COX(60), CX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction. COX(60)=O*(11)+CX(32) 8.960000e+10 0.422 47.177
803. X(1) + COX(60) ⇔ O*(11) + C(T)X(336) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.4-18.7-6.8-0.9
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(682.639,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 163.15
S298 (cal/mol*K) = 4.90
G298 (kcal/mol) = 161.70
! Template reaction: Surface_Dissociation ! Flux pairs: COX(60), O*(11); COX(60), C(T)X(336); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+COX(60)=O*(11)+C(T)X(336) 8.733000e+20 0.000 163.155
804. X(1) + COX(60) ⇔ O(T)X(260) + CX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-3.4+4.2+8.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(438.116,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.57
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = 103.10
! Template reaction: Surface_Dissociation ! Flux pairs: COX(60), CX(32); COX(60), O(T)X(260); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction. X(1)+COX(60)=O(T)X(260)+CX(32) 1.460000e+24 -0.213 104.712
805. COX(60) + CO2(4) ⇔ SX(289) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(887.925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 211.79
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = 223.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(289); COX(60), SX(289); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction. COX(60)+CO2(4)=SX(289) 1.000e-01 0.000 212.219 STICK
806. COX(60) + CO2(4) ⇔ SX(290) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(524.783,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 521.3 to 524.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 124.59
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = 128.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(290); COX(60), SX(290); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 521.3 to 524.8 kJ/mol to match endothermicity of reaction. COX(60)+CO2(4)=SX(290) 1.000e-01 0.000 125.426 STICK
807. COX(60) + CH2O(6) ⇔ SX(337) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(564.901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.39
S298 (cal/mol*K) = -62.35
G298 (kcal/mol) = 152.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(337); COX(60), SX(337); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction. COX(60)+CH2O(6)=SX(337) 5.000e-02 0.000 135.015 STICK
808. COX(60) + CH2O(6) ⇔ SX(338) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(408.84,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 405.4 to 408.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.89
S298 (cal/mol*K) = -12.70
G298 (kcal/mol) = 100.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(338); COX(60), SX(338); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 405.4 to 408.8 kJ/mol to match endothermicity of reaction. COX(60)+CH2O(6)=SX(338) 5.000e-02 0.000 97.715 STICK
809. COX(60) + HCOOH(7) ⇔ SX(339) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(675.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 161.21
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = 172.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(339); COX(60), SX(339); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH(7)=SX(339) 5.000e-02 0.000 161.448 STICK
810. COX(60) + HCOOH(7) ⇔ SX(340) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(480.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 479.1 to 480.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.50
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = 117.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(340); COX(60), SX(340); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 479.1 to 480.9 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH(7)=SX(340) 5.000e-02 0.000 114.947 STICK
811. COX(60) + HCOOCH3(9) ⇔ SX(341) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(678.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 162.02
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = 173.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(341); COX(60), SX(341); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction. COX(60)+HCOOCH3(9)=SX(341) 5.000e-02 0.000 162.168 STICK
812. COX(60) + HCOOCH3(9) ⇔ SX(342) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(483.948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 482.5 to 483.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.31
S298 (cal/mol*K) = -13.45
G298 (kcal/mol) = 119.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(342); COX(60), SX(342); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 482.5 to 483.9 kJ/mol to match endothermicity of reaction. COX(60)+HCOOCH3(9)=SX(342) 5.000e-02 0.000 115.666 STICK
813. O*(11) + CHX(343) ⇔ H*(10) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.0+13.2+14.4
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -19.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CHX(343)=H*(10)+COX(60) 2.436205e+19 0.640 28.743
814. HOX2(278) + CX(32) ⇔ H*(10) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.95
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -58.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOX2(278)+CX(32)=H*(10)+COX(60) 1.036968e+17 0.937 29.088
816. X(1) + CHOX2(344) ⇔ H*(10) + COX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.10
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -51.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CHOX2(344), COX(60); CHOX2(344), H*(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CHOX2(344)=H*(10)+COX(60) 1.781000e+21 0.000 37.589 DUPLICATE
817. X(1) + CHOX2(344) ⇔ H*(10) + COX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.10
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -51.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CHOX2(344), H*(10); CHOX2(344), COX(60); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CHOX2(344)=H*(10)+COX(60) 2.439500e+19 0.000 4.843 DUPLICATE
818. O2X2(181) + CX(32) ⇔ O*(11) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -95.47
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -93.80
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(181), COX(60); CX(32), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(181)+CX(32)=O*(11)+COX(60) 4.860000e+21 -0.312 28.418
819. CO2X3(261) ⇔ O*(11) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -178.47
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -175.06
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(261), COX(60); CO2X3(261), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CO2X3(261)=O*(11)+COX(60) 1.792000e+11 0.422 0.000
820. X(1) + CO2X2(345) ⇔ O*(11) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -112.36
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -110.74
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(345), COX(60); CO2X2(345), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(345)=O*(11)+COX(60) 2.551045e+21 0.000 24.790
822. O*(11) + CHOX2(344) ⇔ OH*(12) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.3+10.2+11.6
SurfaceArrhenius(A=(8.44854e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -48.92
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CHOX2(344)=OH*(12)+COX(60) 8.448535e+14 1.381 35.330
823. HO2X(283) + CX(32) ⇔ OH*(12) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.72
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -131.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW HO2X(283)+CX(32)=OH*(12)+COX(60) 1.036968e+17 0.937 29.088
824. X(1) + HOCOX(62) ⇔ OH*(12) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.42
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -11.15
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOX(62), OH*(12); HOCOX(62), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOX(62)=OH*(12)+COX(60) 1.460000e+24 -0.213 12.978
825. X(1) + SX(346) ⇔ OH*(12) + COX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -64.07
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -63.64
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(346), COX(60); SX(346), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(346)=OH*(12)+COX(60) 3.562000e+21 0.000 37.589
827. H2O*(13) + COX(60) ⇔ H*(10) + HOCOX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.2+11.7+13.0
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(131.735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 129.9 to 131.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.05
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = 33.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 129.9 to 131.7 kJ/mol to match endothermicity of reaction. H2O*(13)+COX(60)=H*(10)+HOCOX(62) 2.073936e+17 0.937 31.485
828. O*(11) + C2OX2(347) ⇔ CO*(14) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -152.46
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -151.55
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX2(347), COX(60); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX2(347)=CO*(14)+COX(60) 3.298000e+21 0.000 0.000
829. CX(32) + CO2X(52) ⇔ CO*(14) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -13.59
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X(52), COX(60); CX(32), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(32)+CO2X(52)=CO*(14)+COX(60) 2.430000e+21 -0.312 28.418
830. SX(348) ⇔ CO*(14) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = -183.85
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(348), COX(60); SX(348), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(348)=CO*(14)+COX(60) 8.960000e+10 0.422 0.000
831. X(1) + SX(349) ⇔ CO*(14) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -202.28
S298 (cal/mol*K) = 24.30
G298 (kcal/mol) = -209.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(349), COX(60); SX(349), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(349)=CO*(14)+COX(60) 1.460000e+24 -0.213 12.978
832. CO*(14) + COX(60) ⇔ X(1) + SX(350) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -89.1-35.8-18.0-9.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(1021.64,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1021.5 to 1021.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 244.14
S298 (cal/mol*K) = 31.17
G298 (kcal/mol) = 234.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(350); CO*(14), SX(350); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1021.5 to 1021.6 kJ/mol to match endothermicity of reaction. CO*(14)+COX(60)=X(1)+SX(350) 3.799000e+21 0.000 244.177
833. COX(60) + CO2*(15) ⇔ X(1) + SX(289) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -71.6-26.6-11.6-4.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(861.481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 205.32
S298 (cal/mol*K) = -15.38
G298 (kcal/mol) = 209.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(289); CO2*(15), SX(289); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=X(1)+SX(289) 2.325841e+22 0.000 205.899
834. COX(60) + CO2*(15) ⇔ X(1) + SX(290) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.6-8.7-0.1+4.2
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(498.339,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 494.2 to 498.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 118.12
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 115.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(290); CO2*(15), SX(290); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 494.2 to 498.3 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=X(1)+SX(290) 7.849146e+22 -0.517 119.106
835. COX(60) + CO2*(15) ⇔ O*(11) + SX(351) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.7+11.3+12.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(149.686,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 146.1 to 149.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.91
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 34.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 146.1 to 149.7 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=O*(11)+SX(351) 3.628000e+20 0.000 35.776
836. COX(60) + CO2*(15) ⇔ CX(32) + CO3X2(281) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.8-10.1-1.2+3.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(510.341,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 506.0 to 510.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.95
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = 120.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 506.0 to 510.3 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=CX(32)+CO3X2(281) 3.628000e+20 0.000 121.974
837. COX(60) + CO2*(15) ⇔ O*(11) + SX(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -72.6-28.0-13.2-5.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(853.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 851.7 to 853.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 203.57
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = 215.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 851.7 to 853.9 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=O*(11)+SX(349) 3.628000e+20 0.000 204.079
838. COX(60) + CO2*(15) ⇔ CX(32) + CO3X2(282) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -58.6-21.0-8.5-2.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(719.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 714.8 to 719.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 170.84
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = 169.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 714.8 to 719.5 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=CX(32)+CO3X2(282) 3.628000e+20 0.000 171.965
840. O*(11) + SX(352) ⇔ COX(60) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.16
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -5.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(352)=COX(60)+HCO*(16) 1.405000e+24 -0.101 22.156
841. CX(32) + SX(279) ⇔ COX(60) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.93
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -57.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(279)=COX(60)+HCO*(16) 3.816988e+20 0.418 25.622
842. CO*(14) + CHOX2(344) ⇔ COX(60) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.84
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -48.72
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CHOX2(344)=COX(60)+HCO*(16) 1.036968e+17 0.937 29.088
843. X(1) + SX(353) ⇔ COX(60) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -40.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(353), HCO*(16); SX(353), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(353)=COX(60)+HCO*(16) 7.359755e+22 -0.106 6.489
844. COX(60) + HCO*(16) ⇔ X(1) + SX(354) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.2-24.2-10.5-3.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(786.084,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 785.6 to 786.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 187.77
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = 181.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(354); HCO*(16), SX(354); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 785.6 to 786.1 kJ/mol to match endothermicity of reaction. COX(60)+HCO*(16)=X(1)+SX(354) 7.620000e+20 0.000 187.879
845. X(1) + SX(355) ⇔ COX(60) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -151.75
S298 (cal/mol*K) = 33.01
G298 (kcal/mol) = -161.58
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(355), COX(60); SX(355), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(355)=COX(60)+HCO*(16) 3.562000e+21 0.000 37.589
846. O*(11) + SX(353) ⇔ COX(60) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.58
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = -27.76
! Template reaction: Surface_Abstraction ! Flux pairs: SX(353), HCOO*(17); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(353)=COX(60)+HCOO*(17) 3.298000e+21 0.000 0.000
847. O*(11) + SX(355) ⇔ COX(60) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -137.10
S298 (cal/mol*K) = 40.14
G298 (kcal/mol) = -149.06
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(355)=COX(60)+HCOO*(17) 4.224268e+14 1.381 35.330 DUPLICATE
848. CX(32) + SX(297) ⇔ COX(60) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.66
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -133.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(297)=COX(60)+HCOO*(17) 1.036968e+17 0.937 29.088
849. O*(11) + SX(355) ⇔ COX(60) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -137.10
S298 (cal/mol*K) = 40.14
G298 (kcal/mol) = -149.06
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(355)=COX(60)+HCOO*(17) 2.073853e+17 1.089 40.179 DUPLICATE
851. X(1) + SX(294) ⇔ COX(60) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.99
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -18.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(294), HCOO*(17); SX(294), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(294)=COX(60)+HCOO*(17) 1.460000e+24 -0.213 12.978
852. X(1) + SX(356) ⇔ COX(60) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -41.42
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -37.66
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(356), COX(60); SX(356), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(356)=COX(60)+HCOO*(17) 3.562000e+21 0.000 37.589
853. CO2*(15) + CHOX2(344) ⇔ COX(60) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.91
S298 (cal/mol*K) = -12.61
G298 (kcal/mol) = -30.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(344)=COX(60)+HCOO*(17) 1.139463e+14 1.299 34.069
854. CO*(14) + HOCOX(62) ⇔ COX(60) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.69
S298 (cal/mol*K) = 5.25
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(62), COOH*(18); CO*(14), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+HOCOX(62)=COX(60)+COOH*(18) 1.390000e+21 0.101 4.541
855. O*(11) + SX(357) ⇔ COX(60) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.92
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = 8.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(357)=COX(60)+COOH*(18) 1.405000e+24 -0.101 22.156
856. CX(32) + SX(285) ⇔ COX(60) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.93
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -33.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(285)=COX(60)+COOH*(18) 3.816988e+20 0.418 25.622
857. CO*(14) + SX(346) ⇔ COX(60) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.34
S298 (cal/mol*K) = 8.06
G298 (kcal/mol) = -54.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(346)=COX(60)+COOH*(18) 1.036968e+17 0.937 29.088
859. X(1) + SX(358) ⇔ COX(60) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.33
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -14.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(358), COOH*(18); SX(358), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(358)=COX(60)+COOH*(18) 7.359755e+22 -0.106 6.489
860. COX(60) + COOH*(18) ⇔ X(1) + SX(359) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -59.5-21.3-8.6-2.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(731.598,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 728.9 to 731.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 174.22
S298 (cal/mol*K) = 15.22
G298 (kcal/mol) = 169.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(359); COOH*(18), SX(359); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 728.9 to 731.6 kJ/mol to match endothermicity of reaction. COX(60)+COOH*(18)=X(1)+SX(359) 7.620000e+20 0.000 174.856
861. X(1) + SX(360) ⇔ COX(60) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -144.08
S298 (cal/mol*K) = 13.78
G298 (kcal/mol) = -148.18
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(360), COX(60); SX(360), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(360)=COX(60)+COOH*(18) 3.562000e+21 0.000 37.589
862. CO2*(15) + CHOX2(344) ⇔ COX(60) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -37.66
S298 (cal/mol*K) = -12.35
G298 (kcal/mol) = -33.98
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(344)=COX(60)+COOH*(18) 1.139463e+14 1.299 34.069
863. COX(60) + HCOOH*(19) ⇔ OH*(12) + SX(353) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.7+8.9+11.0
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(227.421,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 226.4 to 227.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.12
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 53.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 226.4 to 227.4 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=OH*(12)+SX(353) 2.073853e+17 1.089 54.355
865. COX(60) + HCOOH*(19) ⇔ HCO*(16) + HOCOX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+14.2+16.1+17.0
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(107.827,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 105.9 to 107.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.31
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = 24.29
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 105.9 to 107.8 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=HCO*(16)+HOCOX(62) 1.405000e+24 -0.101 25.771
867. COX(60) + HCOOH*(19) ⇔ H*(10) + SX(358) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.1+10.8+12.2
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(148.18,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 145.2 to 148.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.70
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = 34.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 145.2 to 148.2 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=H*(10)+SX(358) 1.036968e+17 0.937 35.416
868. COX(60) + HCOOH*(19) ⇔ H*(10) + SX(294) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+6.3+9.6+11.3
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(183.223,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 180.4 to 183.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.11
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = 41.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 180.4 to 183.2 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=H*(10)+SX(294) 1.036968e+17 0.937 43.791
869. COX(60) + HCOOH*(19) ⇔ X(1) + SX(339) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.8-18.2-6.1+0.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(700.436,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 699.5 to 700.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 167.19
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = 168.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(339); HCOOH*(19), SX(339); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 699.5 to 700.4 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=X(1)+SX(339) 2.176000e+22 0.000 167.408
870. COX(60) + HCOOH*(19) ⇔ X(1) + SX(340) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-6.9+1.9+6.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(505.874,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 504.1 to 505.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.48
S298 (cal/mol*K) = 21.68
G298 (kcal/mol) = 114.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(340); HCOOH*(19), SX(340); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 504.1 to 505.9 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=X(1)+SX(340) 3.234000e+23 0.000 120.907
871. COX(60) + HCOOH*(19) ⇔ O*(11) + SX(361) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1+0.1+5.5+8.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(309.718,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 307.0 to 309.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.37
S298 (cal/mol*K) = 18.07
G298 (kcal/mol) = 67.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 307.0 to 309.7 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=O*(11)+SX(361) 1.814000e+20 0.000 74.024
872. COX(60) + HCOOH*(19) ⇔ CX(32) + SX(308) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.9+0.1+4.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(463.092,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 460.1 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.97
S298 (cal/mol*K) = 18.20
G298 (kcal/mol) = 104.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 460.1 to 463.1 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=CX(32)+SX(308) 1.814000e+20 0.000 110.682
873. COX(60) + HCOOH*(19) ⇔ O*(11) + SX(362) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -60.4-22.1-9.3-2.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(733.786,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 733.5 to 733.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 175.32
S298 (cal/mol*K) = -29.11
G298 (kcal/mol) = 184.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 733.5 to 733.8 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=O*(11)+SX(362) 1.814000e+20 0.000 175.379
874. COX(60) + HCOOH*(19) ⇔ CX(32) + SX(310) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.7-18.2-6.7-1.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(660.128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 658.6 to 660.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.41
S298 (cal/mol*K) = 17.80
G298 (kcal/mol) = 152.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 658.6 to 660.1 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH*(19)=CX(32)+SX(310) 1.814000e+20 0.000 157.774
876. COX(60) + CH2O*(20) ⇔ H*(10) + SX(353) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.3+11.0+12.5
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(150.718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 149.7 to 150.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.77
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = 39.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 149.7 to 150.7 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(20)=H*(10)+SX(353) 2.073936e+17 0.937 36.022
877. COX(60) + CH2O*(20) ⇔ X(1) + SX(337) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.9-13.8-3.1+2.3
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(614.553,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 146.88
S298 (cal/mol*K) = -42.88
G298 (kcal/mol) = 159.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(337); CH2O*(20), SX(337); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW COX(60)+CH2O*(20)=X(1)+SX(337) 2.176000e+22 0.000 146.882
878. COX(60) + CH2O*(20) ⇔ X(1) + SX(338) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-4.4+3.6+7.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(458.045,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 457.6 to 458.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.37
S298 (cal/mol*K) = 6.77
G298 (kcal/mol) = 107.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(338); CH2O*(20), SX(338); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 457.6 to 458.0 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(20)=X(1)+SX(338) 3.234000e+23 0.000 109.475
879. COX(60) + CH2O*(20) ⇔ O*(11) + SX(363) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+2.4+7.0+9.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(264.751,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = 62.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(20)=O*(11)+SX(363) 1.814000e+20 0.000 63.277
880. COX(60) + CH2O*(20) ⇔ CX(32) + SX(312) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.3-5.5+1.7+5.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(417.214,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.47
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 100.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(20)=CX(32)+SX(312) 1.814000e+20 0.000 99.717
881. COX(60) + CH2O*(20) ⇔ O*(11) + SX(364) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.4-18.1-6.6-0.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(657.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 157.16
S298 (cal/mol*K) = -65.43
G298 (kcal/mol) = 176.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COX(60)+CH2O*(20)=O*(11)+SX(364) 1.814000e+20 0.000 157.164
882. COX(60) + CH2O*(20) ⇔ CX(32) + SX(314) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.7-15.7-5.1+0.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(612.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 145.69
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 146.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(20)=CX(32)+SX(314) 1.814000e+20 0.000 146.339
883. O*(11) + SX(365) ⇔ COX(60) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.05
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(365), CH3O*(21); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(365)=COX(60)+CH3O*(21) 3.298000e+21 0.000 0.000
884. O*(11) + SX(366) ⇔ COX(60) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = 53.68
G298 (kcal/mol) = -116.10
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(366)=COX(60)+CH3O*(21) 4.224268e+14 1.381 35.330 DUPLICATE
885. CX(32) + SX(316) ⇔ COX(60) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -136.01
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -132.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(316)=COX(60)+CH3O*(21) 1.036968e+17 0.937 29.088
886. O*(11) + SX(366) ⇔ COX(60) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = 53.68
G298 (kcal/mol) = -116.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(366)=COX(60)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
888. X(1) + SX(367) ⇔ COX(60) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -17.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(367), CH3O*(21); SX(367), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(367)=COX(60)+CH3O*(21) 1.460000e+24 -0.213 12.978
889. X(1) + SX(368) ⇔ COX(60) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -22.22
G298 (kcal/mol) = -48.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(368), COX(60); SX(368), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(368)=COX(60)+CH3O*(21) 3.562000e+21 0.000 37.589
890. CHOX2(344) + CH2O*(20) ⇔ COX(60) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = -27.88
G298 (kcal/mol) = -47.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CHOX2(344)+CH2O*(20)=COX(60)+CH3O*(21) 5.697317e+13 1.299 34.069
891. O*(11) + SX(369) ⇔ COX(60) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -13.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(369), CH3O2*(22); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(369)=COX(60)+CH3O2*(22) 3.298000e+21 0.000 0.000
892. O*(11) + SX(370) ⇔ COX(60) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -97.97
S298 (cal/mol*K) = 35.91
G298 (kcal/mol) = -108.67
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=COX(60)+CH3O2*(22) 4.224268e+14 1.381 35.330 DUPLICATE
893. CX(32) + SX(322) ⇔ COX(60) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -130.56
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -128.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(322)=COX(60)+CH3O2*(22) 1.036968e+17 0.937 29.088
894. O*(11) + SX(370) ⇔ COX(60) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -97.97
S298 (cal/mol*K) = 35.91
G298 (kcal/mol) = -108.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=COX(60)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
895. HOCOX(62) + CH2O*(20) ⇔ COX(60) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.80
S298 (cal/mol*K) = -15.23
G298 (kcal/mol) = -7.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HOCOX(62)+CH2O*(20)=COX(60)+CH3O2*(22) 1.814000e+20 0.000 9.685
897. X(1) + SX(371) ⇔ COX(60) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.86
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(371), CH3O2*(22); SX(371), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(371)=COX(60)+CH3O2*(22) 1.460000e+24 -0.213 12.978
898. X(1) + SX(372) ⇔ COX(60) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -13.89
G298 (kcal/mol) = -42.48
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(372), COX(60); SX(372), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(372)=COX(60)+CH3O2*(22) 3.562000e+21 0.000 37.589
899. SX(346) + CH2O*(20) ⇔ COX(60) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -63.45
S298 (cal/mol*K) = -12.43
G298 (kcal/mol) = -59.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(346)+CH2O*(20)=COX(60)+CH3O2*(22) 5.697317e+13 1.299 34.069
900. CHOX2(344) + HCOOH*(19) ⇔ COX(60) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -33.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CHOX2(344)+HCOOH*(19)=COX(60)+CH3O2*(22) 5.697317e+13 1.299 34.069
901. COX(60) + CH3OH*(23) ⇔ OH*(12) + SX(365) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+8.6+11.3+12.7
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(144.907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.25
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 30.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COX(60)+CH3OH*(23)=OH*(12)+SX(365) 1.466465e+17 1.013 34.634
903. COX(60) + CH3OH*(23) ⇔ HOCOX(62) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+13.2+15.4+16.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(127.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 30.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COX(60)+CH3OH*(23)=HOCOX(62)+CH3X(55) 1.405000e+24 -0.101 30.492
904. COX(60) + CH3OH*(23) ⇔ CHOX2(61) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.43
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = 5.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COX(60)+CH3OH*(23)=CHOX2(61)+CH3OX(47) 3.110904e+17 0.937 29.088
905. COX(60) + CH3OH*(23) ⇔ H*(10) + SX(369) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.3+11.8+13.1
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(133.39,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 132.5 to 133.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 132.5 to 133.4 kJ/mol to match endothermicity of reaction. COX(60)+CH3OH*(23)=H*(10)+SX(369) 3.110904e+17 0.937 31.881
906. COX(60) + CH3OH*(23) ⇔ H*(10) + SX(367) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.5+11.1+12.5
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(140.044,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 138.9 to 140.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.20
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 138.9 to 140.0 kJ/mol to match endothermicity of reaction. COX(60)+CH3OH*(23)=H*(10)+SX(367) 1.036968e+17 0.937 33.471
907. O*(11) + SX(348) ⇔ COX(60) + CO2X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -226.94
S298 (cal/mol*K) = -38.55
G298 (kcal/mol) = -215.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(348), CO2X(52); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(348)=COX(60)+CO2X(52) 3.298000e+21 0.000 0.000
908. CO*(14) + CO2X3(261) ⇔ COX(60) + CO2X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -212.27
S298 (cal/mol*K) = -18.85
G298 (kcal/mol) = -206.65
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(261), CO2X(52); CO*(14), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+CO2X3(261)=COX(60)+CO2X(52) 2.780000e+21 0.101 4.541
909. O*(11) + SX(373) ⇔ COX(60) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -67.44
S298 (cal/mol*K) = -25.95
G298 (kcal/mol) = -59.70
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(373)=COX(60)+CO2X(52) 1.405000e+24 -0.101 22.156
910. CX(32) + CO3X3(328) ⇔ COX(60) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.5+14.5+15.5
SurfaceArrhenius(A=(7.63398e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -153.47
S298 (cal/mol*K) = -25.82
G298 (kcal/mol) = -145.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(32)+CO3X3(328)=COX(60)+CO2X(52) 7.633977e+20 0.418 25.622
911. O*(11) + SX(374) ⇔ COX(60) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -236.09
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -241.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(374)=COX(60)+CO2X(52) 4.224268e+14 1.381 35.330 DUPLICATE
912. CX(32) + CO3X3(330) ⇔ COX(60) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -203.36
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = -194.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+CO3X3(330)=COX(60)+CO2X(52) 1.036968e+17 0.937 29.088
913. O*(11) + SX(374) ⇔ COX(60) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -236.09
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -241.13
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(374)=COX(60)+CO2X(52) 2.073853e+17 1.089 40.179 DUPLICATE
914. CO*(14) + CO2X3(375) ⇔ COX(60) + CO2X(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -146.16
S298 (cal/mol*K) = -12.85
G298 (kcal/mol) = -142.33
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+CO2X3(375)=COX(60)+CO2X(52) 1.036968e+17 0.937 29.088
915. X(1) + SX(376) ⇔ COX(60) + CO2X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -164.98
S298 (cal/mol*K) = -26.12
G298 (kcal/mol) = -157.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(376), CO2X(52); SX(376), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(376)=COX(60)+CO2X(52) 7.359755e+22 -0.106 6.489
916. X(1) + SX(377) ⇔ COX(60) + CO2X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -227.10
S298 (cal/mol*K) = -18.51
G298 (kcal/mol) = -221.58
! Template reaction: Surface_Dissociation ! Flux pairs: SX(377), CO2X(52); SX(377), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(377)=COX(60)+CO2X(52) 1.460000e+24 -0.213 12.978
917. COX(60) + CO2X(52) ⇔ X(1) + SX(378) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -150.3-66.7-38.8-24.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1600.09,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1599.6 to 1600.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 382.31
S298 (cal/mol*K) = 31.86
G298 (kcal/mol) = 372.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(378); CO2X(52), SX(378); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1599.6 to 1600.1 kJ/mol to match endothermicity of reaction. COX(60)+CO2X(52)=X(1)+SX(378) 7.620000e+20 0.000 382.431
918. X(1) + SX(379) ⇔ COX(60) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -150.65
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -140.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(379), COX(60); SX(379), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(379)=COX(60)+CO2X(52) 3.562000e+21 0.000 37.589
919. X(1) + SX(380) ⇔ COX(60) + CO2X(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -237.85
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -235.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(380), COX(60); SX(380), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(380)=COX(60)+CO2X(52) 3.562000e+21 0.000 37.589
921. O*(11) + C2OX3(381) ⇔ COX(60) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -298.93
S298 (cal/mol*K) = -25.27
G298 (kcal/mol) = -291.40
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX3(381), COX(60); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX3(381)=COX(60)+COX(60) 3.298000e+21 0.000 0.000
922. CX(32) + CO2X3(261) ⇔ COX(60) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -224.75
S298 (cal/mol*K) = -15.11
G298 (kcal/mol) = -220.25
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(261), COX(60); CX(32), COX(60); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(32)+CO2X3(261)=COX(60)+COX(60) 4.860000e+21 -0.312 28.418
923. O*(11) + C2OX3(382) ⇔ COX(60) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.3+10.2+11.6
SurfaceArrhenius(A=(8.44854e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -267.91
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -259.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+C2OX3(382)=COX(60)+COX(60) 8.448535e+14 1.381 35.330
924. CX(32) + CO2X3(375) ⇔ COX(60) + COX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -158.64
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -155.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+CO2X3(375)=COX(60)+COX(60) 1.036968e+17 0.937 29.088
925. SX(383) ⇔ COX(60) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -305.57
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = -296.38
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(383), COX(60); SX(383), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(383)=COX(60)+COX(60) 8.960000e+10 0.422 0.000
926. X(1) + SX(384) ⇔ COX(60) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -200.96
S298 (cal/mol*K) = -17.73
G298 (kcal/mol) = -195.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(384), COX(60); SX(384), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(384)=COX(60)+COX(60) 1.460000e+24 -0.213 12.978
927. X(1) + SX(385) ⇔ COX(60) + COX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -229.23
S298 (cal/mol*K) = -39.11
G298 (kcal/mol) = -217.58
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(385), COX(60); SX(385), COX(60); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(385)=COX(60)+COX(60) 3.562000e+21 0.000 37.589
928. CHOX2(61) ⇔ O*(11) + CHX(33) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.2346,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 15.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHOX2(61), O*(11); CHOX2(61), CHX(33); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction. CHOX2(61)=O*(11)+CHX(33) 8.960000e+10 0.422 14.635
929. CHOX2(61) ⇔ CHOX2(386) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.3-17.1-7.4-2.5
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(558.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 133.47
S298 (cal/mol*K) = 13.38
G298 (kcal/mol) = 129.48
! Template reaction: Surface_Migration ! Flux pairs: CHOX2(61), CHOX2(386); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHOX2(61)=CHOX2(386) 1.112889e+12 0.000 133.467
930. H*(10) + COX2(387) ⇔ X(1) + CHOX2(61) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.1+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(100.345,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 20 used for O=C;H* Exact match found for rate rule [O=C;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -63.00
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -62.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX2(387), CHOX2(61); H*(10), CHOX2(61); ! From training reaction 20 used for O=C;H* ! Exact match found for rate rule [O=C;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+COX2(387)=X(1)+CHOX2(61) 2.122000e+23 0.000 23.983
931. X(1) + CHOX2(61) ⇔ O*(11) + CHX2(388) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-9.5-0.7+3.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(506.976,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 121.17
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = 119.22
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(61), O*(11); CHOX2(61), CHX2(388); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(61)=O*(11)+CHX2(388) 8.733000e+20 0.000 121.170
932. X(1) + CHOX2(61) ⇔ O(T)X(260) + CHX(33) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.243,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 72.95
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 73.19
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(61), CHX(33); CHOX2(61), O(T)X(260); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(61)=O(T)X(260)+CHX(33) 1.460000e+24 -0.213 72.955
933. CO2(4) + CHOX2(61) ⇔ SX(292) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(462.054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 117.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(292); CHOX2(61), SX(292); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(61)=SX(292) 1.000e-01 0.000 110.434 STICK
934. CO2(4) + CHOX2(61) ⇔ SX(293) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(585.178,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 147.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(293); CHOX2(61), SX(293); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(61)=SX(293) 1.000e-01 0.000 139.861 STICK
935. CHOX2(61) + CH2O(6) ⇔ SX(389) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(380.132,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 90.85
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 99.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(389); CHOX2(61), SX(389); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+CH2O(6)=SX(389) 5.000e-02 0.000 90.854 STICK
936. CHOX2(61) + CH2O(6) ⇔ SX(390) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(551.637,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.58
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 140.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(390); CHOX2(61), SX(390); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction. CHOX2(61)+CH2O(6)=SX(390) 5.000e-02 0.000 131.844 STICK
937. CHOX2(61) + HCOOH(7) ⇔ SX(391) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(462.009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.42
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 116.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(391); CHOX2(61), SX(391); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOH(7)=SX(391) 5.000e-02 0.000 110.423 STICK
938. CHOX2(61) + HCOOH(7) ⇔ SX(392) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(617.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 147.48
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 155.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(392); CHOX2(61), SX(392); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOH(7)=SX(392) 5.000e-02 0.000 147.477 STICK
939. CHOX2(61) + HCOOCH3(9) ⇔ SX(393) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(465.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 111.23
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 117.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(393); CHOX2(61), SX(393); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOCH3(9)=SX(393) 5.000e-02 0.000 111.233 STICK
940. CHOX2(61) + HCOOCH3(9) ⇔ SX(394) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(620.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 148.29
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 156.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(394); CHOX2(61), SX(394); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOCH3(9)=SX(394) 5.000e-02 0.000 148.287 STICK
941. O*(11) + CH2X2(395) ⇔ H*(10) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.3+13.5+14.7
SurfaceArrhenius(A=(4.87241e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -19.88
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH2X2(395)=H*(10)+CHOX2(61) 4.872411e+19 0.640 28.743
942. HOX2(278) + CHX(33) ⇔ H*(10) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.34
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -28.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW HOX2(278)+CHX(33)=H*(10)+CHOX2(61) 1.036968e+17 0.937 29.088
944. X(1) + SX(396) ⇔ H*(10) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.57
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -45.65
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(396), CHOX2(61); SX(396), H*(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(396)=H*(10)+CHOX2(61) 1.781000e+21 0.000 37.589 DUPLICATE
945. X(1) + SX(396) ⇔ H*(10) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.57
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -45.65
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(396), H*(10); SX(396), CHOX2(61); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(396)=H*(10)+CHOX2(61) 2.439500e+19 0.000 4.843 DUPLICATE
946. H2X(51) + COX2(387) ⇔ H*(10) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -66.65
S298 (cal/mol*K) = -21.92
G298 (kcal/mol) = -60.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+COX2(387)=H*(10)+CHOX2(61) 1.139463e+14 1.299 34.069
947. O2X2(181) + CHX(33) ⇔ O*(11) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -63.89
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(181), CHOX2(61); CHX(33), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(181)+CHX(33)=O*(11)+CHOX2(61) 8.800000e+22 0.101 10.134
948. OH*(12) + COX2(387) ⇔ O*(11) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -66.42
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -64.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+COX2(387)=O*(11)+CHOX2(61) 1.814000e+20 0.000 9.685
949. SX(397) ⇔ O*(11) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -101.03
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -97.96
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(397), CHOX2(61); SX(397), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation SX(397)=O*(11)+CHOX2(61) 1.792000e+11 0.422 0.000
950. X(1) + SX(398) ⇔ O*(11) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -119.84
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -116.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(398), CHOX2(61); SX(398), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(398)=O*(11)+CHOX2(61) 2.551045e+21 0.000 24.790
951. X(1) + SX(279) ⇔ O*(11) + CHOX2(61) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -0.67
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 4.14
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(279), CHOX2(61); SX(279), O*(11); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(279)=O*(11)+CHOX2(61) 1.641000e+20 0.000 57.651
953. O*(11) + SX(396) ⇔ OH*(12) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(396)=OH*(12)+CHOX2(61) 2.073853e+17 1.089 40.179 DUPLICATE
954. HO2X(283) + CHX(33) ⇔ OH*(12) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.11
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -101.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW HO2X(283)+CHX(33)=OH*(12)+CHOX2(61) 1.036968e+17 0.937 29.088
955. O*(11) + SX(396) ⇔ OH*(12) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(396)=OH*(12)+CHOX2(61) 4.224268e+14 1.381 35.330 DUPLICATE
956. X(1) + SX(54) ⇔ OH*(12) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+9.3+12.6+14.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(196.409,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 46.94
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = 46.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(54), OH*(12); SX(54), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(54)=OH*(12)+CHOX2(61) 1.460000e+24 -0.213 46.943
957. X(1) + SX(399) ⇔ OH*(12) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -87.41
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -86.17
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(399), CHOX2(61); SX(399), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(399)=OH*(12)+CHOX2(61) 3.562000e+21 0.000 37.589
958. H2O*(13) + COX2(387) ⇔ OH*(12) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.38
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = -40.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+COX2(387)=OH*(12)+CHOX2(61) 1.139463e+14 1.299 34.069
960. H2O*(13) + CHOX2(61) ⇔ H*(10) + SX(54) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.32
S298 (cal/mol*K) = -15.74
G298 (kcal/mol) = -23.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX2(61)=H*(10)+SX(54) 2.073936e+17 0.937 29.088
961. O*(11) + HCCOX(400) ⇔ CO*(14) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.45
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -83.34
! Template reaction: Surface_Abstraction ! Flux pairs: HCCOX(400), CHOX2(61); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+HCCOX(400)=CO*(14)+CHOX2(61) 3.298000e+21 0.000 0.000
962. CO*(14) + CHOX2(61) ⇔ CO2X(52) + CHX(33) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.13
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -16.32
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), CO2X(52); CO*(14), CHX(33); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CHOX2(61)=CO2X(52)+CHX(33) 1.390000e+21 0.101 4.541
963. COX2(387) + HCO*(16) ⇔ CO*(14) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -67.26
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -65.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COX2(387)+HCO*(16)=CO*(14)+CHOX2(61) 1.814000e+20 0.000 9.685
964. SX(401) ⇔ CO*(14) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -119.87
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -116.27
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(401), CHOX2(61); SX(401), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(401)=CO*(14)+CHOX2(61) 8.960000e+10 0.422 0.000
965. X(1) + SX(402) ⇔ CO*(14) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -122.21
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -118.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(402), CHOX2(61); SX(402), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(402)=CO*(14)+CHOX2(61) 1.460000e+24 -0.213 12.978
966. CO*(14) + CHOX2(61) ⇔ X(1) + SX(354) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -64.9-23.7-9.9-3.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(789.483,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 188.69
S298 (cal/mol*K) = 23.18
G298 (kcal/mol) = 181.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(354); CO*(14), SX(354); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(61)=X(1)+SX(354) 3.799000e+21 0.000 188.691
967. X(1) + SX(403) ⇔ CO*(14) + CHOX2(61) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -16.87
S298 (cal/mol*K) = -16.31
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(403), CHOX2(61); SX(403), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(403)=CO*(14)+CHOX2(61) 3.282000e+20 0.000 57.651
968. CO2*(15) + CHOX2(61) ⇔ X(1) + SX(292) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-4.4+3.2+7.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(435.091,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 435.0 to 435.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.96
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = 104.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(292); CO2*(15), SX(292); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 435.0 to 435.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=X(1)+SX(292) 2.325841e+22 0.000 103.989
969. CO2*(15) + CHOX2(61) ⇔ X(1) + SX(293) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.9-11.8-2.2+2.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(558.733,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 557.6 to 558.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 133.28
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 134.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(293); CO2*(15), SX(293); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 557.6 to 558.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=X(1)+SX(293) 7.849146e+22 -0.517 133.540
970. CO2*(15) + CHOX2(61) ⇔ O*(11) + SX(404) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5+2.5+7.2+9.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(269.006,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 267.0 to 269.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.81
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 65.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 267.0 to 269.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=O*(11)+SX(404) 3.628000e+20 0.000 64.294
971. CO2*(15) + CHOX2(61) ⇔ CO3X2(281) + CHX(33) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.0+3.5+6.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(374.187,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 373.8 to 374.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.34
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = 90.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 373.8 to 374.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=CO3X2(281)+CHX(33) 3.628000e+20 0.000 89.433
972. CO2*(15) + CHOX2(61) ⇔ O*(11) + SX(402) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.4-10.4-1.4+3.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(516.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 123.49
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = 124.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(61)=O*(11)+SX(402) 3.628000e+20 0.000 123.488
973. CO2*(15) + CHOX2(61) ⇔ CO3X2(282) + CHX(33) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.4-13.9-3.8+1.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(583.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 582.5 to 583.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.23
S298 (cal/mol*K) = 0.40
G298 (kcal/mol) = 139.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 582.5 to 583.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=CO3X2(282)+CHX(33) 3.628000e+20 0.000 139.423
975. O*(11) + SX(405) ⇔ HCO*(16) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = -4.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(405)=HCO*(16)+CHOX2(61) 1.405000e+24 -0.101 22.156
976. CHX(33) + SX(279) ⇔ HCO*(16) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.32
S298 (cal/mol*K) = -5.07
G298 (kcal/mol) = -27.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(33)+SX(279)=HCO*(16)+CHOX2(61) 1.036968e+17 0.937 29.088
977. CO*(14) + SX(396) ⇔ HCO*(16) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.31
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -43.35
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(396)=HCO*(16)+CHOX2(61) 1.036968e+17 0.937 29.088
978. X(1) + SX(406) ⇔ HCO*(16) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.18
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -31.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(406), HCO*(16); SX(406), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(406)=HCO*(16)+CHOX2(61) 7.359755e+22 -0.106 6.489
979. HCO*(16) + CHOX2(61) ⇔ X(1) + SX(407) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -80.5-31.8-15.6-7.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(932.635,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 222.91
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 221.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(407); HCO*(16), SX(407); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(61)=X(1)+SX(407) 7.620000e+20 0.000 222.905
980. X(1) + SX(408) ⇔ HCO*(16) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -60.57
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -59.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(408), CHOX2(61); SX(408), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(408)=HCO*(16)+CHOX2(61) 3.562000e+21 0.000 37.589
981. COX2(387) + CH2O*(20) ⇔ HCO*(16) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -15.53
G298 (kcal/mol) = -63.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+CH2O*(20)=HCO*(16)+CHOX2(61) 1.139463e+14 1.299 34.069
982. O*(11) + SX(406) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.54
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -19.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(406), HCOO*(17); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(406)=CHOX2(61)+HCOO*(17) 3.298000e+21 0.000 0.000
983. O*(11) + SX(408) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.92
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -46.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(408)=CHOX2(61)+HCOO*(17) 2.073853e+17 1.089 40.179 DUPLICATE
984. CHX(33) + SX(297) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.05
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -103.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(297)=CHOX2(61)+HCOO*(17) 1.036968e+17 0.937 29.088
985. O*(11) + SX(408) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.92
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -46.52
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(408)=CHOX2(61)+HCOO*(17) 2.073853e+17 1.089 40.179 DUPLICATE
987. X(1) + SX(409) ⇔ CHOX2(61) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+10.6+13.5+15.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(170.937,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 40.85
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = 39.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(409), HCOO*(17); SX(409), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(409)=CHOX2(61)+HCOO*(17) 1.460000e+24 -0.213 40.855
988. X(1) + SX(410) ⇔ CHOX2(61) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -56.58
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = -57.11
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(410), CHOX2(61); SX(410), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(410)=CHOX2(61)+HCOO*(17) 3.562000e+21 0.000 37.589
989. CO2*(15) + SX(396) ⇔ CHOX2(61) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.38
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -24.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(396)=CHOX2(61)+HCOO*(17) 1.139463e+14 1.299 34.069
990. COX2(387) + HCOOH*(19) ⇔ CHOX2(61) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -38.88
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -39.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+HCOOH*(19)=CHOX2(61)+HCOO*(17) 5.697317e+13 1.299 34.069
991. CHOX2(61) + COOH*(18) ⇔ CO*(14) + SX(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.68
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -54.97
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), SX(54); CHOX2(61), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHOX2(61)+COOH*(18)=CO*(14)+SX(54) 1.390000e+21 0.101 4.541
992. O*(11) + SX(411) ⇔ CHOX2(61) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 4.25
G298 (kcal/mol) = -1.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(411)=CHOX2(61)+COOH*(18) 1.405000e+24 -0.101 22.156
993. CHX(33) + SX(285) ⇔ CHOX2(61) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -3.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(33)+SX(285)=CHOX2(61)+COOH*(18) 1.036968e+17 0.937 29.088
994. CO*(14) + SX(399) ⇔ CHOX2(61) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -75.68
S298 (cal/mol*K) = 5.35
G298 (kcal/mol) = -77.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(399)=CHOX2(61)+COOH*(18) 1.036968e+17 0.937 29.088
996. X(1) + SX(412) ⇔ CHOX2(61) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = -3.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(412), COOH*(18); SX(412), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(412)=CHOX2(61)+COOH*(18) 7.359755e+22 -0.106 6.489
997. CHOX2(61) + COOH*(18) ⇔ X(1) + SX(413) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -73.7-28.4-13.3-5.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(866.898,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 207.19
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 207.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(413); COOH*(18), SX(413); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(61)+COOH*(18)=X(1)+SX(413) 7.620000e+20 0.000 207.194
998. X(1) + SX(414) ⇔ CHOX2(61) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.56
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -36.59
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(414), CHOX2(61); SX(414), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(414)=CHOX2(61)+COOH*(18) 3.562000e+21 0.000 37.589
999. CO2*(15) + SX(396) ⇔ CHOX2(61) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -32.13
S298 (cal/mol*K) = -11.82
G298 (kcal/mol) = -28.61
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(396)=CHOX2(61)+COOH*(18) 1.139463e+14 1.299 34.069
1000. COX2(387) + HCOOH*(19) ⇔ CHOX2(61) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -43.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(387)+HCOOH*(19)=CHOX2(61)+COOH*(18) 5.697317e+13 1.299 34.069
1001. CHOX2(61) + HCOOH*(19) ⇔ OH*(12) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+6.2+9.6+11.3
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(184.409,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 44.07
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = 44.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(61)+HCOOH*(19)=OH*(12)+SX(406) 1.036968e+17 0.937 44.075
1003. CHOX2(61) + HCOOH*(19) ⇔ HCO*(16) + SX(54) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.05
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -32.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(61)+HCOOH*(19)=HCO*(16)+SX(54) 1.036968e+17 0.937 29.088
1005. CHOX2(61) + HCOOH*(19) ⇔ H*(10) + SX(412) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.86
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 23.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(61)+HCOOH*(19)=H*(10)+SX(412) 1.036968e+17 0.937 29.088
1006. CHOX2(61) + HCOOH*(19) ⇔ H*(10) + SX(409) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -16.74
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -16.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(61)+HCOOH*(19)=H*(10)+SX(409) 1.036968e+17 0.937 29.088
1007. CHOX2(61) + HCOOH*(19) ⇔ X(1) + SX(391) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.5-7.1+1.4+5.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(487.029,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 116.40
S298 (cal/mol*K) = 13.36
G298 (kcal/mol) = 112.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(391); HCOOH*(19), SX(391); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(61)+HCOOH*(19)=X(1)+SX(391) 2.176000e+22 0.000 116.403
1008. CHOX2(61) + HCOOH*(19) ⇔ X(1) + SX(392) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.6-14.0-2.8+2.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(642.063,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 153.46
S298 (cal/mol*K) = 6.69
G298 (kcal/mol) = 151.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(392); HCOOH*(19), SX(392); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(61)+HCOOH*(19)=X(1)+SX(392) 3.234000e+23 0.000 153.457
1009. CHOX2(61) + HCOOH*(19) ⇔ O*(11) + SX(415) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7+0.8+5.9+8.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(296.567,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 70.88
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = 68.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+HCOOH*(19)=O*(11)+SX(415) 1.814000e+20 0.000 70.881
1010. CHOX2(61) + HCOOH*(19) ⇔ CHX(33) + SX(308) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.0-0.9+4.8+7.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(327.854,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.36
S298 (cal/mol*K) = 12.49
G298 (kcal/mol) = 74.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+HCOOH*(19)=CHX(33)+SX(308) 1.814000e+20 0.000 78.359
1011. CHOX2(61) + HCOOH*(19) ⇔ O*(11) + SX(416) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.9-11.3-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(527.762,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 126.14
S298 (cal/mol*K) = 5.12
G298 (kcal/mol) = 124.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+HCOOH*(19)=O*(11)+SX(416) 1.814000e+20 0.000 126.138
1012. CHOX2(61) + HCOOH*(19) ⇔ CHX(33) + SX(310) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.7-11.2-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(526.36,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 125.80
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 122.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+HCOOH*(19)=CHX(33)+SX(310) 1.814000e+20 0.000 125.803
1013. CHOX2(61) + HCOOH*(19) ⇔ COX(60) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.1+13.5+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(78.8718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.85
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 18.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+HCOOH*(19)=COX(60)+CH3O2X(50) 1.814000e+20 0.000 18.851
1015. CHOX2(61) + CH2O*(20) ⇔ H*(10) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.73
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 30.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH2O*(20)=H*(10)+SX(406) 2.073936e+17 0.937 29.088
1016. CHOX2(61) + CH2O*(20) ⇔ X(1) + SX(389) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-4.2+3.3+7.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(432.384,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 103.34
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 105.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(389); CH2O*(20), SX(389); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(61)+CH2O*(20)=X(1)+SX(389) 2.176000e+22 0.000 103.342
1017. CHOX2(61) + CH2O*(20) ⇔ X(1) + SX(390) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.5-12.0-1.5+3.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(602.794,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 144.07
S298 (cal/mol*K) = -11.38
G298 (kcal/mol) = 147.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(390); CH2O*(20), SX(390); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(61)+CH2O*(20)=X(1)+SX(390) 3.234000e+23 0.000 144.071
1018. CHOX2(61) + CH2O*(20) ⇔ O*(11) + SX(417) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.7+7.2+9.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(259.346,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.99
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(20)=O*(11)+SX(417) 1.814000e+20 0.000 61.985
1019. CHOX2(61) + CH2O*(20) ⇔ CHX(33) + SX(312) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(283.926,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.86
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 70.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(20)=CHX(33)+SX(312) 1.814000e+20 0.000 67.860
1020. CHOX2(61) + CH2O*(20) ⇔ O*(11) + SX(418) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-8.5-0.3+3.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(474.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 113.41
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = 116.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(20)=O*(11)+SX(418) 1.814000e+20 0.000 113.406
1021. CHOX2(61) + CH2O*(20) ⇔ CHX(33) + SX(314) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.08
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 116.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(20)=CHX(33)+SX(314) 1.814000e+20 0.000 114.081
1022. CHOX2(61) + CH2O*(20) ⇔ COX(60) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.33
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = -11.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(20)=COX(60)+CH3OX(47) 1.814000e+20 0.000 9.685
1023. O*(11) + SX(419) ⇔ CHOX2(61) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -0.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(419), CH3O*(21); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(419)=CHOX2(61)+CH3O*(21) 3.298000e+21 0.000 0.000
1024. O*(11) + SX(420) ⇔ CHOX2(61) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(420)=CHOX2(61)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
1025. CHX(33) + SX(316) ⇔ CHOX2(61) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.40
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -102.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(316)=CHOX2(61)+CH3O*(21) 1.036968e+17 0.937 29.088
1026. O*(11) + SX(420) ⇔ CHOX2(61) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(420)=CHOX2(61)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
1028. X(1) + SX(56) ⇔ CHOX2(61) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+10.5+13.5+14.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(172.973,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.28
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 41.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(56), CH3O*(21); SX(56), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction. X(1)+SX(56)=CHOX2(61)+CH3O*(21) 1.460000e+24 -0.213 41.342
1029. X(1) + SX(421) ⇔ CHOX2(61) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -87.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(421), CHOX2(61); SX(421), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(421)=CHOX2(61)+CH3O*(21) 3.562000e+21 0.000 37.589
1030. CH2O*(20) + SX(396) ⇔ CHOX2(61) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.88
S298 (cal/mol*K) = -27.35
G298 (kcal/mol) = -41.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(396)=CHOX2(61)+CH3O*(21) 5.697317e+13 1.299 34.069
1031. COX2(387) + CH3OH*(23) ⇔ CHOX2(61) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.22
S298 (cal/mol*K) = -11.63
G298 (kcal/mol) = -45.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+CH3OH*(23)=CHOX2(61)+CH3O*(21) 5.697317e+13 1.299 34.069
1032. O*(11) + SX(422) ⇔ CHOX2(61) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -3.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(422), CH3O2*(22); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(422)=CHOX2(61)+CH3O2*(22) 3.298000e+21 0.000 0.000
1033. O*(11) + SX(423) ⇔ CHOX2(61) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(423)=CHOX2(61)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
1034. CHX(33) + SX(322) ⇔ CHOX2(61) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -98.95
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -98.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(322)=CHOX2(61)+CH3O2*(22) 1.036968e+17 0.937 29.088
1035. COX(60) + SX(180) ⇔ CHOX2(61) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.77
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = 21.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COX(60)+SX(180)=CHOX2(61)+CH3O2*(22) 2.073936e+17 0.937 29.088
1036. O*(11) + SX(423) ⇔ CHOX2(61) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(423)=CHOX2(61)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
1037. CH2O*(20) + SX(54) ⇔ CHOX2(61) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+5.9+9.3+11.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(199.015,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.57
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = 49.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(54)=CHOX2(61)+CH3O2*(22) 1.814000e+20 0.000 47.566
1039. X(1) + SX(424) ⇔ CHOX2(61) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+8.8+12.3+14.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(204.981,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 48.99
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 46.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(424), CH3O2*(22); SX(424), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(424)=CHOX2(61)+CH3O2*(22) 1.460000e+24 -0.213 48.992
1040. X(1) + SX(425) ⇔ CHOX2(61) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -79.60
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -79.93
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(425), CHOX2(61); SX(425), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(425)=CHOX2(61)+CH3O2*(22) 3.562000e+21 0.000 37.589
1041. CH2O*(20) + SX(399) ⇔ CHOX2(61) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -86.79
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = -82.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(399)=CHOX2(61)+CH3O2*(22) 5.697317e+13 1.299 34.069
1042. SX(396) + HCOOH*(19) ⇔ CHOX2(61) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -29.59
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -27.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW SX(396)+HCOOH*(19)=CHOX2(61)+CH3O2*(22) 5.697317e+13 1.299 34.069
1043. COX2(387) + SX(180) ⇔ CHOX2(61) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.57
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = -43.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+SX(180)=CHOX2(61)+CH3O2*(22) 1.139463e+14 1.299 34.069
1044. CHOX2(61) + CH3OH*(23) ⇔ OH*(12) + SX(419) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.90
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = 19.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(23)=OH*(12)+SX(419) 1.036968e+17 0.937 29.088
1046. CHOX2(61) + CH3OH*(23) ⇔ SX(54) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.87
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = -26.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(23)=SX(54)+CH3X(55) 1.036968e+17 0.937 29.088
1047. CHOX2(61) + CH3OH*(23) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -7.44
G298 (kcal/mol) = -0.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(23)=CH2OX2(53)+CH3OX(47) 3.110904e+17 0.937 29.088
1048. CHOX2(61) + CH3OH*(23) ⇔ H*(10) + SX(422) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.75
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 23.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(23)=H*(10)+SX(422) 3.110904e+17 0.937 29.088
1049. CHOX2(61) + CH3OH*(23) ⇔ H*(10) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.50
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -23.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(23)=H*(10)+SX(56) 1.036968e+17 0.937 29.088
1050. O*(11) + SX(401) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -153.68
S298 (cal/mol*K) = -19.48
G298 (kcal/mol) = -147.87
! Template reaction: Surface_Abstraction ! Flux pairs: SX(401), CO2X(52); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(401)=CO2X(52)+CHOX2(61) 3.298000e+21 0.000 0.000
1051. CO*(14) + SX(397) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -134.83
S298 (cal/mol*K) = -17.70
G298 (kcal/mol) = -129.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(397), CO2X(52); CO*(14), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(397)=CO2X(52)+CHOX2(61) 2.780000e+21 0.101 4.541
1052. O*(11) + SX(426) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -96.34
S298 (cal/mol*K) = -19.03
G298 (kcal/mol) = -90.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(426)=CO2X(52)+CHOX2(61) 1.405000e+24 -0.101 22.156
1053. CO3X3(328) + CHX(33) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -121.86
S298 (cal/mol*K) = -20.10
G298 (kcal/mol) = -115.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO3X3(328)+CHX(33)=CO2X(52)+CHOX2(61) 2.073936e+17 0.937 29.088
1054. COX(60) + SX(279) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.37
S298 (cal/mol*K) = -15.61
G298 (kcal/mol) = -44.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW COX(60)+SX(279)=CO2X(52)+CHOX2(61) 1.036968e+17 0.937 29.088
1055. O*(11) + SX(427) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -156.01
S298 (cal/mol*K) = -20.83
G298 (kcal/mol) = -149.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(427)=CO2X(52)+CHOX2(61) 4.147706e+17 1.089 40.179
1056. CO3X3(330) + CHX(33) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -171.75
S298 (cal/mol*K) = -23.79
G298 (kcal/mol) = -164.66
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CO3X3(330)+CHX(33)=CO2X(52)+CHOX2(61) 1.036968e+17 0.937 29.088
1057. COX(60) + HOCOX(280) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.63
S298 (cal/mol*K) = -15.87
G298 (kcal/mol) = -40.90
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COX(60)+HOCOX(280)=CO2X(52)+CHOX2(61) 1.036968e+17 0.937 29.088
1058. CO*(14) + SX(428) ⇔ CO2X(52) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -153.64
S298 (cal/mol*K) = -17.24
G298 (kcal/mol) = -148.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(428)=CO2X(52)+CHOX2(61) 1.036968e+17 0.937 29.088
1059. X(1) + SX(429) ⇔ CO2X(52) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -133.74
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -128.47
! Template reaction: Surface_Dissociation ! Flux pairs: SX(429), CO2X(52); SX(429), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(429)=CO2X(52)+CHOX2(61) 7.359755e+22 -0.106 6.489
1060. X(1) + SX(430) ⇔ CO2X(52) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -149.65
S298 (cal/mol*K) = -18.73
G298 (kcal/mol) = -144.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(430), CO2X(52); SX(430), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(430)=CO2X(52)+CHOX2(61) 1.460000e+24 -0.213 12.978
1061. CO2X(52) + CHOX2(61) ⇔ X(1) + SX(431) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -138.4-60.8-34.9-21.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1486.51,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 355.28
S298 (cal/mol*K) = 19.58
G298 (kcal/mol) = 349.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(431); CO2X(52), SX(431); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(52)+CHOX2(61)=X(1)+SX(431) 7.620000e+20 0.000 355.285
1062. X(1) + SX(432) ⇔ CO2X(52) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -165.80
S298 (cal/mol*K) = -19.29
G298 (kcal/mol) = -160.05
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(432), CHOX2(61); SX(432), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(432)=CO2X(52)+CHOX2(61) 3.562000e+21 0.000 37.589
1063. X(1) + SX(433) ⇔ CO2X(52) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -136.49
S298 (cal/mol*K) = -22.33
G298 (kcal/mol) = -129.83
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(433), CHOX2(61); SX(433), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(433)=CO2X(52)+CHOX2(61) 3.562000e+21 0.000 37.589
1064. COX2(387) + SX(279) ⇔ CO2X(52) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -115.71
S298 (cal/mol*K) = -21.67
G298 (kcal/mol) = -109.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(387)+SX(279)=CO2X(52)+CHOX2(61) 5.697317e+13 1.299 34.069
1065. COX2(387) + HOCOX(280) ⇔ CO2X(52) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -111.96
S298 (cal/mol*K) = -21.93
G298 (kcal/mol) = -105.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+HOCOX(280)=CO2X(52)+CHOX2(61) 5.697317e+13 1.299 34.069
1067. O*(11) + SX(434) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -248.66
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -242.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(434), CHOX2(61); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(434)=COX(60)+CHOX2(61) 3.298000e+21 0.000 0.000
1068. CO2X3(261) + CHX(33) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -190.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(261), CHOX2(61); CHX(33), COX(60); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(261)+CHX(33)=COX(60)+CHOX2(61) 8.800000e+22 0.101 10.134
1069. O*(11) + SX(435) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -257.96
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = -250.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(435), COX(60); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(435)=COX(60)+CHOX2(61) 3.298000e+21 0.000 0.000
1070. CX(32) + SX(397) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -147.31
S298 (cal/mol*K) = -13.96
G298 (kcal/mol) = -143.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(397), COX(60); CX(32), CHOX2(61); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(32)+SX(397)=COX(60)+CHOX2(61) 4.860000e+21 -0.312 28.418
1071. O*(11) + SX(436) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -219.26
S298 (cal/mol*K) = 44.78
G298 (kcal/mol) = -232.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(436)=COX(60)+CHOX2(61) 2.073853e+17 1.089 40.179 DUPLICATE
1072. CO2X3(375) + CHX(33) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.03
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -126.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CO2X3(375)+CHX(33)=COX(60)+CHOX2(61) 1.036968e+17 0.937 29.088
1073. COX(60) + CHOX2(344) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.76
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -49.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COX(60)+CHOX2(344)=COX(60)+CHOX2(61) 1.036968e+17 0.937 29.088
1074. O*(11) + SX(436) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -219.26
S298 (cal/mol*K) = 44.78
G298 (kcal/mol) = -232.61
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(436)=COX(60)+CHOX2(61) 4.224268e+14 1.381 35.330 DUPLICATE
1075. CX(32) + SX(428) ⇔ COX(60) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -166.12
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -162.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(428)=COX(60)+CHOX2(61) 1.036968e+17 0.937 29.088
1076. COX2(387) + CHOX2(61) ⇔ COX(60) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -6.06
G298 (kcal/mol) = -64.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COX2(387)+CHOX2(61)=COX(60)+CHOX2(61) 1.814000e+20 0.000 9.685
1077. SX(437) ⇔ COX(60) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -225.91
S298 (cal/mol*K) = -28.39
G298 (kcal/mol) = -217.45
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(437), CHOX2(61); SX(437), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(437)=COX(60)+CHOX2(61) 8.960000e+10 0.422 0.000
1078. X(1) + SX(438) ⇔ COX(60) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -251.10
S298 (cal/mol*K) = -15.59
G298 (kcal/mol) = -246.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(438), CHOX2(61); SX(438), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(438)=COX(60)+CHOX2(61) 1.460000e+24 -0.213 12.978
1079. X(1) + SX(439) ⇔ COX(60) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -140.24
S298 (cal/mol*K) = -10.51
G298 (kcal/mol) = -137.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(439), COX(60); SX(439), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(439)=COX(60)+CHOX2(61) 1.460000e+24 -0.213 12.978
1080. X(1) + SX(440) ⇔ COX(60) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -173.79
S298 (cal/mol*K) = -31.12
G298 (kcal/mol) = -164.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(440), CHOX2(61); SX(440), COX(60); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(440)=COX(60)+CHOX2(61) 3.562000e+21 0.000 37.589
1081. COX2(387) + CHOX2(344) ⇔ COX(60) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -113.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+CHOX2(344)=COX(60)+CHOX2(61) 5.697317e+13 1.299 34.069
1082. O*(11) + SX(441) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -169.00
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = -163.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(441), CHOX2(61); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(441)=CHOX2(61)+CHOX2(61) 3.298000e+21 0.000 0.000
1083. CHX(33) + SX(397) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.70
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -113.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(397), CHOX2(61); CHX(33), CHOX2(61); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(33)+SX(397)=CHOX2(61)+CHOX2(61) 8.800000e+22 0.101 10.134
1085. O*(11) + SX(442) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -179.60
S298 (cal/mol*K) = -12.79
G298 (kcal/mol) = -175.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(442)=CHOX2(61)+CHOX2(61) 4.147706e+17 1.089 40.179
1086. CHX(33) + SX(428) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.51
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -132.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(428)=CHOX2(61)+CHOX2(61) 1.036968e+17 0.937 29.088
1087. COX(60) + SX(396) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.23
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -43.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COX(60)+SX(396)=CHOX2(61)+CHOX2(61) 1.036968e+17 0.937 29.088
1088. COX2(387) + CH2OX2(53) ⇔ CHOX2(61) + CHOX2(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -59.80
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -58.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COX2(387)+CH2OX2(53)=CHOX2(61)+CHOX2(61) 3.628000e+20 0.000 9.685
1089. SX(443) ⇔ CHOX2(61) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -146.25
S298 (cal/mol*K) = -23.17
G298 (kcal/mol) = -139.34
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(443), CHOX2(61); SX(443), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(443)=CHOX2(61)+CHOX2(61) 8.960000e+10 0.422 0.000
1090. X(1) + SX(444) ⇔ CHOX2(61) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -173.66
S298 (cal/mol*K) = -14.44
G298 (kcal/mol) = -169.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(444), CHOX2(61); SX(444), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(444)=CHOX2(61)+CHOX2(61) 1.460000e+24 -0.213 12.978
1091. X(1) + SX(445) ⇔ CHOX2(61) + CHOX2(61) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = -20.90
G298 (kcal/mol) = -3.44
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(445), CHOX2(61); SX(445), CHOX2(61); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(445)=CHOX2(61)+CHOX2(61) 3.282000e+20 0.000 57.651
1092. X(1) + SX(446) ⇔ CHOX2(61) + CHOX2(61) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -208.93
S298 (cal/mol*K) = -14.88
G298 (kcal/mol) = -204.49
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(446), CHOX2(61); SX(446), CHOX2(61); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(446)=CHOX2(61)+CHOX2(61) 3.562000e+21 0.000 37.589
1093. COX2(387) + SX(396) ⇔ CHOX2(61) + CHOX2(61) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -111.57
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -108.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+SX(396)=CHOX2(61)+CHOX2(61) 5.697317e+13 1.299 34.069
1094. CH2OX2(53) ⇔ O*(11) + CH2X(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.8
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.007,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.95
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2OX2(53), O*(11); CH2OX2(53), CH2X(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. CH2OX2(53)=O*(11)+CH2X(64) 8.960000e+10 0.422 14.581
1095. CH2OX2(53) ⇔ SX(447) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-2.4+2.5+5.0
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(282.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 67.47
S298 (cal/mol*K) = 13.40
G298 (kcal/mol) = 63.48
! Template reaction: Surface_Migration ! Flux pairs: CH2OX2(53), SX(447); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH2OX2(53)=SX(447) 2.225779e+12 0.000 67.469
1096. H*(10) + HCOX(277) ⇔ X(1) + CH2OX2(53) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.1+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(100.345,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 20 used for O=C;H* Exact match found for rate rule [O=C;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -11.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOX(277), CH2OX2(53); H*(10), CH2OX2(53); ! From training reaction 20 used for O=C;H* ! Exact match found for rate rule [O=C;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+HCOX(277)=X(1)+CH2OX2(53) 2.122000e+23 0.000 23.983
1097. X(1) + CH2OX2(53) ⇔ O*(11) + CH2X2(448) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+2.4+7.3+9.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(278.175,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 66.49
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(53), O*(11); CH2OX2(53), CH2X2(448); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(53)=O*(11)+CH2X2(448) 8.733000e+20 0.000 66.485
1098. X(1) + CH2OX2(53) ⇔ O(T)X(260) + CH2X(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.465,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 73.01
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 73.86
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(53), CH2X(64); CH2OX2(53), O(T)X(260); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(53)=O(T)X(260)+CH2X(64) 1.460000e+24 -0.213 73.008
1099. CO2(4) + CH2OX2(53) ⇔ SX(265) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(304.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -25.88
G298 (kcal/mol) = 80.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(265); CH2OX2(53), SX(265); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(53)=SX(265) 1.000e-01 0.000 72.779 STICK
1100. CO2(4) + CH2OX2(53) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(231.744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.35
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 64.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(267); CH2OX2(53), SX(267); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(267) 1.000e-01 0.000 55.388 STICK
1101. CO2(4) + CH2OX2(53) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(268.073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.67
S298 (cal/mol*K) = -22.03
G298 (kcal/mol) = 70.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(266); CH2OX2(53), SX(266); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(266) 1.000e-01 0.000 64.071 STICK
1102. CO2(4) + CH2OX2(53) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(475.254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.43
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = 120.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(268); CH2OX2(53), SX(268); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(268) 1.000e-01 0.000 113.588 STICK
1103. CH2O(6) + CH2OX2(53) ⇔ SX(449) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(176.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 42.23
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = 50.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(449); CH2OX2(53), SX(449); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(53)=SX(449) 5.000e-02 0.000 42.229 STICK
1104. CH2O(6) + CH2OX2(53) ⇔ SX(450) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(450); CH2OX2(53), SX(450); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(450) 5.000e-02 0.000 32.322 STICK DUPLICATE
1105. CH2O(6) + CH2OX2(53) ⇔ SX(450) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(450); CH2OX2(53), SX(450); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(450) 5.000e-02 0.000 32.322 STICK DUPLICATE
1106. CH2O(6) + CH2OX2(53) ⇔ SX(451) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(441.716,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 105.27
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 113.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(451); CH2OX2(53), SX(451); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(451) 5.000e-02 0.000 105.573 STICK
1107. CH2OX2(53) + HCOOH(7) ⇔ SX(452) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(247.244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.09
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = 65.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(452); CH2OX2(53), SX(452); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(452) 5.000e-02 0.000 59.093 STICK
1108. CH2OX2(53) + HCOOH(7) ⇔ SX(453) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(216.058,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 51.64
S298 (cal/mol*K) = -24.42
G298 (kcal/mol) = 58.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(453); CH2OX2(53), SX(453); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(453) 5.000e-02 0.000 51.639 STICK
1109. CH2OX2(53) + HCOOH(7) ⇔ SX(454) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(227.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 54.44
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 61.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(454); CH2OX2(53), SX(454); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(454) 5.000e-02 0.000 54.437 STICK
1110. CH2OX2(53) + HCOOH(7) ⇔ SX(455) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(506.945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.16
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = 127.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(455); CH2OX2(53), SX(455); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(455) 5.000e-02 0.000 121.163 STICK
1111. CH2OX2(53) + HCOOCH3(9) ⇔ SX(456) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(250.635,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = 67.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(456); CH2OX2(53), SX(456); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(456) 5.000e-02 0.000 59.903 STICK
1112. CH2OX2(53) + HCOOCH3(9) ⇔ SX(457) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(219.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 52.45
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = 60.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(457); CH2OX2(53), SX(457); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(457) 5.000e-02 0.000 52.449 STICK
1113. CH2OX2(53) + HCOOCH3(9) ⇔ SX(458) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = 62.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(458); CH2OX2(53), SX(458); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(458) 5.000e-02 0.000 55.247 STICK
1114. CH2OX2(53) + HCOOCH3(9) ⇔ SX(459) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(510.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.97
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 129.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(459); CH2OX2(53), SX(459); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(459) 5.000e-02 0.000 121.973 STICK
1115. O*(11) + CH3X(460) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+11.5+13.7+14.8
SurfaceArrhenius(A=(7.30862e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.30
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 2.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3X(460)=H*(10)+CH2OX2(53) 7.308616e+19 0.640 28.743
1116. HOX2(278) + CH2X(64) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.39
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -28.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOX2(278)+CH2X(64)=H*(10)+CH2OX2(53) 1.036968e+17 0.937 29.088
1117. X(1) + CH3OX(461) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+9.5+12.3+13.6
SurfaceArrhenius(A=(5.343e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.74
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -15.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(461), CH2OX2(53); CH3OX(461), H*(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+CH3OX(461)=H*(10)+CH2OX2(53) 5.343000e+21 0.000 37.589 DUPLICATE
1118. X(1) + SX(462) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.55
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 1.70
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(462), CH2OX2(53); SX(462), H*(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(462)=H*(10)+CH2OX2(53) 1.781000e+21 0.000 37.589 DUPLICATE
1119. X(1) + SX(462) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.55
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 1.70
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(462), H*(10); SX(462), CH2OX2(53); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(462)=H*(10)+CH2OX2(53) 2.439500e+19 0.000 4.843 DUPLICATE
1120. X(1) + CH3OX(461) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.4+15.9
SurfaceArrhenius(A=(1.155e+17,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.74
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -15.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(461), H*(10); CH3OX(461), CH2OX2(53); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+CH3OX(461)=H*(10)+CH2OX2(53) 1.155000e+21 0.087 13.337 DUPLICATE
1121. H2X(51) + HCOX(277) ⇔ H*(10) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -16.49
S298 (cal/mol*K) = -25.49
G298 (kcal/mol) = -8.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+HCOX(277)=H*(10)+CH2OX2(53) 1.139463e+14 1.299 34.069
1122. O2X2(181) + CH2X(64) ⇔ O*(11) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.91
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -64.56
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(181), CH2OX2(53); CH2X(64), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(181)+CH2X(64)=O*(11)+CH2OX2(53) 2.780000e+21 0.101 4.541
1123. OH*(12) + HCOX(277) ⇔ O*(11) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.26
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -13.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOX(277)=O*(11)+CH2OX2(53) 1.814000e+20 0.000 9.685
1124. X(1) + SX(312) ⇔ O*(11) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.87
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = -43.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(312), CH2OX2(53); SX(312), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(312)=O*(11)+CH2OX2(53) 1.746600e+21 0.000 10.838
1125. X(1) + SX(314) ⇔ O*(11) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -94.09
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -89.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(314), CH2OX2(53); SX(314), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(314)=O*(11)+CH2OX2(53) 2.551045e+21 0.000 24.790
1126. O*(11) + SX(462) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(462)=OH*(12)+CH2OX2(53) 2.073853e+17 1.089 40.179 DUPLICATE
1127. HO2X(283) + CH2X(64) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.16
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -102.54
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW HO2X(283)+CH2X(64)=OH*(12)+CH2OX2(53) 1.036968e+17 0.937 29.088
1128. O*(11) + CH3OX(461) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = -13.44
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OX(461)=OH*(12)+CH2OX2(53) 4.215000e+24 -0.101 22.156
1129. O*(11) + SX(462) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(462)=OH*(12)+CH2OX2(53) 4.224268e+14 1.381 35.330 DUPLICATE
1130. X(1) + SX(463) ⇔ OH*(12) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.69
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 7.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(463), CH2OX2(53); SX(463), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(463)=OH*(12)+CH2OX2(53) 3.562000e+21 0.000 37.589
1131. X(1) + SX(464) ⇔ OH*(12) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -61.67
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -59.12
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(464), CH2OX2(53); SX(464), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(464)=OH*(12)+CH2OX2(53) 3.562000e+21 0.000 37.589
1132. H2O*(13) + HCOX(277) ⇔ OH*(12) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.79
S298 (cal/mol*K) = -16.96
G298 (kcal/mol) = 10.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOX(277)=OH*(12)+CH2OX2(53) 1.139463e+14 1.299 34.069
1133. O*(11) + SX(465) ⇔ CO*(14) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.71
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -24.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(465), CH2OX2(53); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(465)=CO*(14)+CH2OX2(53) 3.298000e+21 0.000 0.000
1134. CO*(14) + CH2OX2(53) ⇔ CO2X(52) + CH2X(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.08
S298 (cal/mol*K) = -11.52
G298 (kcal/mol) = -15.65
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(53), CO2X(52); CO*(14), CH2X(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CH2OX2(53)=CO2X(52)+CH2X(64) 1.390000e+21 0.101 4.541
1135. HCO*(16) + HCOX(277) ⇔ CO*(14) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.10
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -13.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOX(277)=CO*(14)+CH2OX2(53) 1.814000e+20 0.000 9.685
1136. X(1) + SX(311) ⇔ CO*(14) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -59.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(311), CH2OX2(53); SX(311), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(311)=CO*(14)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1137. X(1) + SX(313) ⇔ CO*(14) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -67.30
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -64.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(313), CH2OX2(53); SX(313), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(313)=CO*(14)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1138. CO*(14) + CH2OX2(53) ⇔ X(1) + SX(337) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.8-16.6-5.2+0.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(654.652,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.47
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = 165.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(337); CO*(14), SX(337); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(53)=X(1)+SX(337) 3.799000e+21 0.000 156.466
1139. CO*(14) + CH2OX2(53) ⇔ X(1) + SX(338) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-8.4+0.2+4.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(497.721,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 118.96
S298 (cal/mol*K) = 19.40
G298 (kcal/mol) = 113.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(338); CO*(14), SX(338); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(53)=X(1)+SX(338) 3.799000e+21 0.000 118.958
1140. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(265) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+3.6+8.4+10.8
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(277.469,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 277.4 to 277.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.31
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = 67.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(265); CO2*(15), SX(265); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 277.4 to 277.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=X(1)+SX(265) 1.243000e+22 0.000 66.317
1141. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(267) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+7.6+11.2+13.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(205.299,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 204.5 to 205.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.88
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = 50.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(267); CO2*(15), SX(267); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 204.5 to 205.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=X(1)+SX(267) 2.325841e+22 0.000 49.068
1142. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+4.7+8.8+10.9
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(241.628,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 239.3 to 241.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.20
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = 57.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(266); CO2*(15), SX(266); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 239.3 to 241.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=X(1)+SX(266) 7.849146e+22 -0.517 57.751
1143. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(268) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.4-6.1+1.6+5.5
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(448.81,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 447.5 to 448.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.96
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = 106.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(268); CO2*(15), SX(268); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 447.5 to 448.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=X(1)+SX(268) 7.849146e+22 -0.517 107.268
1144. CO2*(15) + CH2OX2(53) ⇔ O*(11) + SX(466) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.6+9.9+11.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(189.851,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 188.6 to 189.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.07
S298 (cal/mol*K) = 2.65
G298 (kcal/mol) = 44.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 188.6 to 189.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=O*(11)+SX(466) 3.628000e+20 0.000 45.376
1145. CO2*(15) + CH2OX2(53) ⇔ CO3X2(281) + CH2X(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.0+3.5+6.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(374.012,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 89.39
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = 90.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=CO3X2(281)+CH2X(64) 3.628000e+20 0.000 89.391
1146. CO2*(15) + CH2OX2(53) ⇔ O*(11) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.6+6.6+9.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(286.957,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 68.58
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=O*(11)+SX(313) 3.628000e+20 0.000 68.584
1147. CO2*(15) + CH2OX2(53) ⇔ CO3X2(282) + CH2X(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.4-13.9-3.7+1.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(583.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 582.8 to 583.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.28
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = 139.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 582.8 to 583.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=CO3X2(282)+CH2X(64) 3.628000e+20 0.000 139.369
1148. O*(11) + SX(467) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.17
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = -6.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(467)=HCO*(16)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1149. SX(279) + CH2X(64) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.37
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -28.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(279)+CH2X(64)=HCO*(16)+CH2OX2(53) 1.036968e+17 0.937 29.088
1150. CO*(14) + CH3OX(461) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.48
S298 (cal/mol*K) = 5.91
G298 (kcal/mol) = -13.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OX(461)=HCO*(16)+CH2OX2(53) 3.110904e+17 0.937 29.088
1151. CO*(14) + SX(462) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.81
S298 (cal/mol*K) = 2.69
G298 (kcal/mol) = 4.01
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(462)=HCO*(16)+CH2OX2(53) 1.036968e+17 0.937 29.088
1152. HCO*(16) + CH2OX2(53) ⇔ X(1) + SX(389) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.6+0.6+4.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(468.618,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 112.00
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 110.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(389); HCO*(16), SX(389); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(53)=X(1)+SX(389) 7.620000e+20 0.000 112.002
1153. HCO*(16) + CH2OX2(53) ⇔ X(1) + SX(390) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.9-16.5-5.4+0.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(639.028,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 152.73
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 152.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(390); HCO*(16), SX(390); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(53)=X(1)+SX(390) 7.620000e+20 0.000 152.731
1154. X(1) + SX(468) ⇔ HCO*(16) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -31.81
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -31.67
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(468), CH2OX2(53); SX(468), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(468)=HCO*(16)+CH2OX2(53) 3.562000e+21 0.000 37.589
1155. X(1) + SX(469) ⇔ HCO*(16) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -5.23
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -5.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(469), CH2OX2(53); SX(469), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(469)=HCO*(16)+CH2OX2(53) 3.562000e+21 0.000 37.589
1156. HCOX(277) + CH2O*(20) ⇔ HCO*(16) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -18.30
S298 (cal/mol*K) = -19.10
G298 (kcal/mol) = -12.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+CH2O*(20)=HCO*(16)+CH2OX2(53) 1.139463e+14 1.299 34.069
1157. O*(11) + SX(469) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.42
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = 7.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(469)=HCOO*(17)+CH2OX2(53) 2.073853e+17 1.089 40.179 DUPLICATE
1158. SX(297) + CH2X(64) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.10
S298 (cal/mol*K) = 4.87
G298 (kcal/mol) = -104.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW SX(297)+CH2X(64)=HCOO*(17)+CH2OX2(53) 1.036968e+17 0.937 29.088
1159. O*(11) + SX(468) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.17
S298 (cal/mol*K) = 6.64
G298 (kcal/mol) = -19.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(468)=HCOO*(17)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1160. O*(11) + SX(469) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.42
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = 7.30
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(469)=HCOO*(17)+CH2OX2(53) 2.073853e+17 1.089 40.179 DUPLICATE
1161. X(1) + SX(470) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.72
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = 13.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(470), CH2OX2(53); SX(470), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(470)=HCOO*(17)+CH2OX2(53) 3.562000e+21 0.000 37.589
1162. X(1) + SX(471) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -30.26
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -29.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(471), CH2OX2(53); SX(471), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(471)=HCOO*(17)+CH2OX2(53) 3.562000e+21 0.000 37.589
1163. CO2*(15) + CH3OX(461) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 4.45
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = 5.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OX(461)=HCOO*(17)+CH2OX2(53) 3.418390e+14 1.299 34.069
1164. CO2*(15) + SX(462) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.74
S298 (cal/mol*K) = -6.17
G298 (kcal/mol) = 22.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(462)=HCOO*(17)+CH2OX2(53) 1.139463e+14 1.299 34.069
1165. HCOX(277) + HCOOH*(19) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.28
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = 11.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+HCOOH*(19)=HCOO*(17)+CH2OX2(53) 5.697317e+13 1.299 34.069
1166. O*(11) + SX(472) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.23
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = 20.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(472)=COOH*(18)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1167. SX(285) + CH2X(64) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.38
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = -4.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(285)+CH2X(64)=COOH*(18)+CH2OX2(53) 1.036968e+17 0.937 29.088
1168. CO*(14) + SX(463) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.43
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 16.46
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(463)=COOH*(18)+CH2OX2(53) 1.036968e+17 0.937 29.088
1169. CO*(14) + SX(464) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.93
S298 (cal/mol*K) = 0.96
G298 (kcal/mol) = -50.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(464)=COOH*(18)+CH2OX2(53) 1.036968e+17 0.937 29.088
1170. COOH*(18) + CH2OX2(53) ⇔ X(1) + SX(473) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+1.5+6.6+9.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(295.318,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 294.1 to 295.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.29
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = 72.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(473); COOH*(18), SX(473); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 294.1 to 295.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH2OX2(53)=X(1)+SX(473) 7.620000e+20 0.000 70.583
1171. COOH*(18) + CH2OX2(53) ⇔ X(1) + SX(474) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.0-13.1-3.1+1.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(573.291,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 137.02
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 138.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(474); COOH*(18), SX(474); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(53)=X(1)+SX(474) 7.620000e+20 0.000 137.020
1172. X(1) + SX(475) ⇔ COOH*(18) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -3.21
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -3.76
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(475), CH2OX2(53); SX(475), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(475)=COOH*(18)+CH2OX2(53) 3.562000e+21 0.000 37.589
1173. X(1) + SX(476) ⇔ COOH*(18) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.52
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = 16.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(476), CH2OX2(53); SX(476), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(476)=COOH*(18)+CH2OX2(53) 3.562000e+21 0.000 37.589
1174. CO2*(15) + CH3OX(461) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.70
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 1.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OX(461)=COOH*(18)+CH2OX2(53) 3.418390e+14 1.299 34.069
1175. CO2*(15) + SX(462) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.99
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = 18.75
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(462)=COOH*(18)+CH2OX2(53) 1.139463e+14 1.299 34.069
1176. HCOX(277) + HCOOH*(19) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.53
S298 (cal/mol*K) = -2.01
G298 (kcal/mol) = 8.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+HCOOH*(19)=COOH*(18)+CH2OX2(53) 5.697317e+13 1.299 34.069
1177. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(452) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+4.3+9.0+11.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(272.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 65.07
S298 (cal/mol*K) = 10.78
G298 (kcal/mol) = 61.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(452); HCOOH*(19), SX(452); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(452) 3.061600e+22 0.000 65.073
1178. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(453) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.7+9.9+12.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(241.078,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 57.62
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = 55.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(453); HCOOH*(19), SX(453); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(453) 2.176000e+22 0.000 57.619
1179. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(454) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+6.3+10.7+12.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(252.783,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 60.42
S298 (cal/mol*K) = 10.16
G298 (kcal/mol) = 57.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(454); HCOOH*(19), SX(454); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(454) 3.234000e+23 0.000 60.417
1180. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(455) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.1-8.3+1.0+5.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(531.966,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 127.14
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 123.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(455); HCOOH*(19), SX(455); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(455) 3.234000e+23 0.000 127.143
1181. CH2OX2(53) + HCOOH*(19) ⇔ O*(11) + SX(477) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+4.9+8.7+10.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(218.153,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 52.14
S298 (cal/mol*K) = 12.62
G298 (kcal/mol) = 48.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=O*(11)+SX(477) 1.814000e+20 0.000 52.140
1182. CH2OX2(53) + HCOOH*(19) ⇔ CH2X(64) + SX(308) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.0-0.9+4.8+7.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(328.076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.41
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = 75.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CH2X(64)+SX(308) 1.814000e+20 0.000 78.412
1183. CH2OX2(53) + HCOOH*(19) ⇔ O*(11) + SX(478) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+1.5+6.4+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(281.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.35
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = 67.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=O*(11)+SX(478) 1.814000e+20 0.000 67.354
1184. CH2OX2(53) + HCOOH*(19) ⇔ CH2X(64) + SX(310) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.8-11.2-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(526.582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 125.86
S298 (cal/mol*K) = 10.02
G298 (kcal/mol) = 122.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CH2X(64)+SX(310) 1.814000e+20 0.000 125.856
1185. CH2OX2(53) + HCOOH*(19) ⇔ CHOX2(61) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.0+12.9+13.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(106.23,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 25.39
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 24.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CHOX2(61)+CH3O2X(50) 3.628000e+20 0.000 25.390
1186. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(449) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+6.5+10.5+12.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(228.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 56.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(449); CH2O*(20), SX(449); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(449) 3.061600e+22 0.000 54.717
1187. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(450) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+8.6+11.8+13.5
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(450); CH2O*(20), SX(450); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(450) 2.176000e+22 0.000 44.558 DUPLICATE
1188. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(450) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+9.8+13.0+14.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(450); CH2O*(20), SX(450); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(450) 3.234000e+23 0.000 44.558 DUPLICATE
1189. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(451) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.0-6.2+2.4+6.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(492.697,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 117.76
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 119.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(451); CH2O*(20), SX(451); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(451) 3.234000e+23 0.000 117.757
1190. CH2O*(20) + CH2OX2(53) ⇔ O*(11) + SX(479) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.8+10.0+11.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(180.932,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 43.24
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = 44.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=O*(11)+SX(479) 1.814000e+20 0.000 43.244
1191. CH2O*(20) + CH2OX2(53) ⇔ CH2X(64) + SX(312) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(284.149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.91
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CH2X(64)+SX(312) 1.814000e+20 0.000 67.913
1192. CH2O*(20) + CH2OX2(53) ⇔ O*(11) + SX(480) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+4.3+8.3+10.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(228.538,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 54.62
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = 59.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=O*(11)+SX(480) 1.814000e+20 0.000 54.622
1193. CH2O*(20) + CH2OX2(53) ⇔ CH2X(64) + SX(314) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 117.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CH2X(64)+SX(314) 1.814000e+20 0.000 114.135
1194. CH2O*(20) + CH2OX2(53) ⇔ CHOX2(61) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -20.74
G298 (kcal/mol) = -5.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CHOX2(61)+CH3OX(47) 3.628000e+20 0.000 9.685
1195. O*(11) + SX(481) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -1.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(481)=CH2OX2(53)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
1196. CH2X(64) + SX(316) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.45
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -103.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(64)+SX(316)=CH2OX2(53)+CH3O*(21) 1.036968e+17 0.937 29.088
1197. O*(11) + SX(482) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.21
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -4.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(482)=CH2OX2(53)+CH3O*(21) 1.405000e+24 -0.101 22.156
1198. O*(11) + SX(481) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -1.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(481)=CH2OX2(53)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
1199. X(1) + SX(483) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -1.51
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = 2.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(483), CH2OX2(53); SX(483), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(483)=CH2OX2(53)+CH3O*(21) 3.562000e+21 0.000 37.589
1200. X(1) + SX(484) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -63.45
S298 (cal/mol*K) = -10.27
G298 (kcal/mol) = -60.39
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(484), CH2OX2(53); SX(484), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(484)=CH2OX2(53)+CH3O*(21) 3.562000e+21 0.000 37.589
1201. CH2O*(20) + CH3OX(461) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -17.05
S298 (cal/mol*K) = -18.22
G298 (kcal/mol) = -11.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OX(461)=CH2OX2(53)+CH3O*(21) 1.709195e+14 1.299 34.069
1202. CH2O*(20) + SX(462) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.76
S298 (cal/mol*K) = -21.44
G298 (kcal/mol) = 5.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(462)=CH2OX2(53)+CH3O*(21) 5.697317e+13 1.299 34.069
1203. HCOX(277) + CH3OH*(23) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.94
S298 (cal/mol*K) = -15.20
G298 (kcal/mol) = 5.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+CH3OH*(23)=CH2OX2(53)+CH3O*(21) 5.697317e+13 1.299 34.069
1204. O*(11) + SX(485) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.66
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(485)=CH2OX2(53)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
1205. CH2X(64) + SX(322) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -99.58
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(64)+SX(322)=CH2OX2(53)+CH3O2*(22) 1.036968e+17 0.937 29.088
1206. CHOX2(61) + SX(180) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.23
S298 (cal/mol*K) = -21.42
G298 (kcal/mol) = 15.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(61)+SX(180)=CH2OX2(53)+CH3O2*(22) 2.073936e+17 0.937 29.088
1207. O*(11) + SX(486) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 8.60
G298 (kcal/mol) = -8.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(486)=CH2OX2(53)+CH3O2*(22) 1.405000e+24 -0.101 22.156
1208. O*(11) + SX(485) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.66
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(485)=CH2OX2(53)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
1209. X(1) + SX(487) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 6.66
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = 7.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(487), CH2OX2(53); SX(487), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(487)=CH2OX2(53)+CH3O2*(22) 3.562000e+21 0.000 37.589
1210. X(1) + SX(488) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.28
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -52.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(488), CH2OX2(53); SX(488), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(488)=CH2OX2(53)+CH3O2*(22) 3.562000e+21 0.000 37.589
1211. CH2O*(20) + SX(463) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.32
S298 (cal/mol*K) = -20.57
G298 (kcal/mol) = 11.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(463)=CH2OX2(53)+CH3O2*(22) 5.697317e+13 1.299 34.069
1212. CH2O*(20) + SX(464) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.05
S298 (cal/mol*K) = -19.53
G298 (kcal/mol) = -55.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(464)=CH2OX2(53)+CH3O2*(22) 5.697317e+13 1.299 34.069
1213. HCOOH*(19) + CH3OX(461) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.23
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 2.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OX(461)=CH2OX2(53)+CH3O2*(22) 1.709195e+14 1.299 34.069
1214. HCOOH*(19) + SX(462) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.52
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = 19.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(462)=CH2OX2(53)+CH3O2*(22) 5.697317e+13 1.299 34.069
1215. HCOX(277) + SX(180) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.41
S298 (cal/mol*K) = -28.96
G298 (kcal/mol) = 8.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+SX(180)=CH2OX2(53)+CH3O2*(22) 1.139463e+14 1.299 34.069
1216. O*(11) + SX(489) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -77.59
S298 (cal/mol*K) = -26.04
G298 (kcal/mol) = -69.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(489)=CO2X(52)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1217. CO3X3(328) + CH2X(64) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -121.91
S298 (cal/mol*K) = -18.04
G298 (kcal/mol) = -116.54
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO3X3(328)+CH2X(64)=CO2X(52)+CH2OX2(53) 2.073936e+17 0.937 29.088
1218. CHOX2(61) + SX(279) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.91
S298 (cal/mol*K) = -17.69
G298 (kcal/mol) = -50.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CHOX2(61)+SX(279)=CO2X(52)+CH2OX2(53) 1.036968e+17 0.937 29.088
1219. O*(11) + SX(490) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -101.11
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -96.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(490)=CO2X(52)+CH2OX2(53) 4.147706e+17 1.089 40.179
1220. CO3X3(330) + CH2X(64) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -171.81
S298 (cal/mol*K) = -21.73
G298 (kcal/mol) = -165.33
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CO3X3(330)+CH2X(64)=CO2X(52)+CH2OX2(53) 1.036968e+17 0.937 29.088
1221. CHOX2(61) + HOCOX(280) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -17.95
G298 (kcal/mol) = -46.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(61)+HOCOX(280)=CO2X(52)+CH2OX2(53) 1.036968e+17 0.937 29.088
1222. O*(11) + SX(491) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -96.97
S298 (cal/mol*K) = -19.59
G298 (kcal/mol) = -91.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(491)=CO2X(52)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1223. CO*(14) + SX(492) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-O;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -81.68
S298 (cal/mol*K) = -21.70
G298 (kcal/mol) = -75.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-O;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(492)=CO2X(52)+CH2OX2(53) 2.073936e+17 0.937 29.088
1224. CO*(14) + SX(493) ⇔ CO2X(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.90
S298 (cal/mol*K) = -21.63
G298 (kcal/mol) = -121.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(493)=CO2X(52)+CH2OX2(53) 1.036968e+17 0.937 29.088
1225. CO2X(52) + CH2OX2(53) ⇔ X(1) + SX(494) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -78.6-30.8-14.9-7.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(913.722,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 218.38
S298 (cal/mol*K) = 13.07
G298 (kcal/mol) = 214.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(494); CO2X(52), SX(494); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(52)+CH2OX2(53)=X(1)+SX(494) 7.620000e+20 0.000 218.385
1226. CO2X(52) + CH2OX2(53) ⇔ X(1) + SX(495) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -107.7-45.4-24.7-14.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1192.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 285.11
S298 (cal/mol*K) = 13.89
G298 (kcal/mol) = 280.97
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(495); CO2X(52), SX(495); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(52)+CH2OX2(53)=X(1)+SX(495) 7.620000e+20 0.000 285.111
1227. X(1) + SX(496) ⇔ CO2X(52) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -89.72
S298 (cal/mol*K) = -23.89
G298 (kcal/mol) = -82.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(496), CH2OX2(53); SX(496), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(496)=CO2X(52)+CH2OX2(53) 3.562000e+21 0.000 37.589
1228. X(1) + SX(497) ⇔ CO2X(52) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -139.49
S298 (cal/mol*K) = -23.58
G298 (kcal/mol) = -132.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(497), CH2OX2(53); SX(497), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(497)=CO2X(52)+CH2OX2(53) 3.562000e+21 0.000 37.589
1229. X(1) + SX(498) ⇔ CO2X(52) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -98.83
S298 (cal/mol*K) = -20.04
G298 (kcal/mol) = -92.86
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(498), CH2OX2(53); SX(498), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(498)=CO2X(52)+CH2OX2(53) 3.562000e+21 0.000 37.589
1230. X(1) + SX(499) ⇔ CO2X(52) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -81.40
S298 (cal/mol*K) = -16.73
G298 (kcal/mol) = -76.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(499), CH2OX2(53); SX(499), CO2X(52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(499)=CO2X(52)+CH2OX2(53) 3.562000e+21 0.000 37.589
1231. HCOX(277) + SX(279) ⇔ CO2X(52) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -65.55
S298 (cal/mol*K) = -25.24
G298 (kcal/mol) = -58.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+SX(279)=CO2X(52)+CH2OX2(53) 5.697317e+13 1.299 34.069
1232. HCOX(277) + HOCOX(280) ⇔ CO2X(52) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.80
S298 (cal/mol*K) = -25.50
G298 (kcal/mol) = -54.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+HOCOX(280)=CO2X(52)+CH2OX2(53) 5.697317e+13 1.299 34.069
1233. O*(11) + SX(500) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -186.06
S298 (cal/mol*K) = -16.61
G298 (kcal/mol) = -181.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(500), CH2OX2(53); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(500)=COX(60)+CH2OX2(53) 3.298000e+21 0.000 0.000
1234. CO2X3(261) + CH2X(64) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.19
S298 (cal/mol*K) = -7.34
G298 (kcal/mol) = -191.01
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(261), CH2OX2(53); CH2X(64), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(261)+CH2X(64)=COX(60)+CH2OX2(53) 2.780000e+21 0.101 4.541
1235. O*(11) + SX(501) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -151.85
S298 (cal/mol*K) = 44.86
G298 (kcal/mol) = -165.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(501)=COX(60)+CH2OX2(53) 2.073853e+17 1.089 40.179 DUPLICATE
1236. CO2X3(375) + CH2X(64) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.08
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -126.69
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CO2X3(375)+CH2X(64)=COX(60)+CH2OX2(53) 1.036968e+17 0.937 29.088
1237. CHOX2(344) + CHOX2(61) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.30
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -55.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(344)+CHOX2(61)=COX(60)+CH2OX2(53) 1.036968e+17 0.937 29.088
1238. O*(11) + SX(502) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.70
S298 (cal/mol*K) = -22.01
G298 (kcal/mol) = -51.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(502)=COX(60)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1239. O*(11) + SX(501) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -151.85
S298 (cal/mol*K) = 44.86
G298 (kcal/mol) = -165.21
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(501)=COX(60)+CH2OX2(53) 4.224268e+14 1.381 35.330 DUPLICATE
1240. CX(32) + SX(492) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.5+14.5+15.5
SurfaceArrhenius(A=(7.63398e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -94.15
S298 (cal/mol*K) = -17.96
G298 (kcal/mol) = -88.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(32)+SX(492)=COX(60)+CH2OX2(53) 7.633977e+20 0.418 25.622
1241. CX(32) + SX(493) ⇔ COX(60) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -140.37
S298 (cal/mol*K) = -17.89
G298 (kcal/mol) = -135.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(493)=COX(60)+CH2OX2(53) 1.036968e+17 0.937 29.088
1242. HCOX(277) + CHOX2(61) ⇔ COX(60) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.18
S298 (cal/mol*K) = -9.62
G298 (kcal/mol) = -13.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCOX(277)+CHOX2(61)=COX(60)+CH2OX2(53) 1.814000e+20 0.000 9.685
1243. X(1) + SX(503) ⇔ COX(60) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -165.69
S298 (cal/mol*K) = -18.60
G298 (kcal/mol) = -160.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(503), CH2OX2(53); SX(503), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(503)=COX(60)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1244. X(1) + SX(504) ⇔ COX(60) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -179.59
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -175.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(504), CH2OX2(53); SX(504), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(504)=COX(60)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1245. X(1) + SX(505) ⇔ COX(60) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -141.56
S298 (cal/mol*K) = 22.31
G298 (kcal/mol) = -148.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(505), CH2OX2(53); SX(505), COX(60); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(505)=COX(60)+CH2OX2(53) 3.562000e+21 0.000 37.589
1246. X(1) + SX(506) ⇔ COX(60) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -104.06
S298 (cal/mol*K) = -27.34
G298 (kcal/mol) = -95.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(506), CH2OX2(53); SX(506), COX(60); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(506)=COX(60)+CH2OX2(53) 3.562000e+21 0.000 37.589
1247. HCOX(277) + CHOX2(344) ⇔ COX(60) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -66.94
S298 (cal/mol*K) = -14.46
G298 (kcal/mol) = -62.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+CHOX2(344)=COX(60)+CH2OX2(53) 5.697317e+13 1.299 34.069
1248. O*(11) + SX(507) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -106.40
S298 (cal/mol*K) = -12.77
G298 (kcal/mol) = -102.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(507), CH2OX2(53); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(507)=CHOX2(61)+CH2OX2(53) 3.298000e+21 0.000 0.000
1249. SX(397) + CH2X(64) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.75
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -113.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(397), CH2OX2(53); CH2X(64), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(397)+CH2X(64)=CHOX2(61)+CH2OX2(53) 2.780000e+21 0.101 4.541
1250. O*(11) + SX(508) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.09
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -104.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(508)=CHOX2(61)+CH2OX2(53) 4.147706e+17 1.089 40.179
1251. SX(428) + CH2X(64) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.56
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -132.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW SX(428)+CH2X(64)=CHOX2(61)+CH2OX2(53) 1.036968e+17 0.937 29.088
1252. CHOX2(61) + SX(396) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -6.38
G298 (kcal/mol) = -49.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(61)+SX(396)=CHOX2(61)+CH2OX2(53) 1.036968e+17 0.937 29.088
1253. O*(11) + SX(509) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -53.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(509)=CHOX2(61)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1254. CHX(33) + SX(492) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -58.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(33)+SX(492)=CHOX2(61)+CH2OX2(53) 2.073936e+17 0.937 29.088
1255. CHX(33) + SX(493) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.76
S298 (cal/mol*K) = -12.18
G298 (kcal/mol) = -105.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(493)=CHOX2(61)+CH2OX2(53) 1.036968e+17 0.937 29.088
1256. COX(60) + CH3OX(461) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.40
S298 (cal/mol*K) = 4.83
G298 (kcal/mol) = -13.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COX(60)+CH3OX(461)=CHOX2(61)+CH2OX2(53) 3.110904e+17 0.937 29.088
1257. COX(60) + SX(462) ⇔ CHOX2(61) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.89
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COX(60)+SX(462)=CHOX2(61)+CH2OX2(53) 1.036968e+17 0.937 29.088
1258. HCOX(277) + CH2OX2(53) ⇔ CHOX2(61) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.64
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -7.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOX(277)+CH2OX2(53)=CHOX2(61)+CH2OX2(53) 3.628000e+20 0.000 9.685
1259. X(1) + SX(510) ⇔ CHOX2(61) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -124.71
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -118.99
! Template reaction: Surface_Dissociation ! Flux pairs: SX(510), CH2OX2(53); SX(510), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(510)=CHOX2(61)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1260. X(1) + SX(511) ⇔ CHOX2(61) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -102.14
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -98.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(511), CH2OX2(53); SX(511), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(511)=CHOX2(61)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1261. X(1) + SX(512) ⇔ CHOX2(61) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -98.02
S298 (cal/mol*K) = -12.58
G298 (kcal/mol) = -94.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(512), CH2OX2(53); SX(512), CHOX2(61); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(512)=CHOX2(61)+CH2OX2(53) 3.562000e+21 0.000 37.589
1262. X(1) + SX(513) ⇔ CHOX2(61) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -138.75
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -136.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(513), CH2OX2(53); SX(513), CHOX2(61); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(513)=CHOX2(61)+CH2OX2(53) 3.562000e+21 0.000 37.589
1263. COX2(387) + CH3OX(461) ⇔ CHOX2(61) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -78.74
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -78.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+CH3OX(461)=CHOX2(61)+CH2OX2(53) 1.709195e+14 1.299 34.069
1264. COX2(387) + SX(462) ⇔ CHOX2(61) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -62.45
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -61.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(387)+SX(462)=CHOX2(61)+CH2OX2(53) 5.697317e+13 1.299 34.069
1265. HCOX(277) + SX(396) ⇔ CHOX2(61) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -13.93
G298 (kcal/mol) = -57.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+SX(396)=CHOX2(61)+CH2OX2(53) 5.697317e+13 1.299 34.069
1266. O*(11) + SX(514) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -16.16
G298 (kcal/mol) = -33.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(514)=CH2OX2(53)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1267. CH2X(64) + SX(492) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.60
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -59.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(64)+SX(492)=CH2OX2(53)+CH2OX2(53) 2.073936e+17 0.937 29.088
1268. CHOX2(61) + CH3OX(461) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.94
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -19.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OX(461)=CH2OX2(53)+CH2OX2(53) 3.110904e+17 0.937 29.088
1269. O*(11) + SX(515) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.30
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -47.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(515)=CH2OX2(53)+CH2OX2(53) 4.147706e+17 1.089 40.179
1270. CH2X(64) + SX(493) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.82
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -105.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(64)+SX(493)=CH2OX2(53)+CH2OX2(53) 1.036968e+17 0.937 29.088
1271. CHOX2(61) + SX(462) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = -2.51
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(61)+SX(462)=CH2OX2(53)+CH2OX2(53) 1.036968e+17 0.937 29.088
1272. X(1) + SX(516) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.24
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -36.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(516), CH2OX2(53); SX(516), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(516)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1273. X(1) + SX(517) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -112.44
S298 (cal/mol*K) = -13.48
G298 (kcal/mol) = -108.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(517), CH2OX2(53); SX(517), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(517)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1274. X(1) + SX(518) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -49.40
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = -45.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(518), CH2OX2(53); SX(518), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(518)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1275. HCOX(277) + CH3OX(461) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.58
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -27.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+CH3OX(461)=CH2OX2(53)+CH2OX2(53) 1.709195e+14 1.299 34.069
1276. HCOX(277) + SX(462) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.29
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = -9.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(277)+SX(462)=CH2OX2(53)+CH2OX2(53) 5.697317e+13 1.299 34.069